smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1c2cccc3cc4ccccc4c(c32)C(=O)N1CCNCCN1C(=O)c2cccc3cc4ccccc4c(c32)C1=O ZINC000003942188 561689443 /nfs/dbraw/zinc/68/94/43/561689443.db2.gz SMJAADSKNHUJAN-UHFFFAOYSA-N 0 3 563.613 5.781 1 5 KKBFHN CN(CCCOc1ccc2c(c1)oc1ccccc1c2=O)Cc1cccc(OC(=O)NCCCCCCN2CCOCC2)c1 ZINC000014947412 561744680 /nfs/dbraw/zinc/74/46/80/561744680.db2.gz HZBWHMWKDXVMMX-UHFFFAOYSA-N 0 3 601.744 5.828 1 5 KKBFHN Cc1c2c(cc3c1ccnc3C(=O)NCCN(C)C)c1cc(OC(=O)CCCCC(=O)OCc3ccccc3)ccc1n2C ZINC000026290745 561780489 /nfs/dbraw/zinc/78/04/89/561780489.db2.gz AERHULSJDMNIAZ-UHFFFAOYSA-N 0 3 594.712 5.689 1 5 KKBFHN COc1cc2c(cc1OC)CN(CCCc1cccc(NC(=O)c3cccc4c(=O)c5cccc(OC)c5[nH]c34)c1)CC2 ZINC000026482214 561791904 /nfs/dbraw/zinc/79/19/04/561791904.db2.gz URQXQWYNIQQOOO-UHFFFAOYSA-N 0 3 577.681 5.950 1 5 KKBFHN COc1ccc(CCN(C)CCOc2ccc(NC(=O)c3cccc4cc5ccccc5nc43)cc2)cc1OC ZINC000026488768 561792922 /nfs/dbraw/zinc/79/29/22/561792922.db2.gz VGKBCXJCSDMYPT-UHFFFAOYSA-N 0 3 535.644 6.211 1 5 KKBFHN COc1ccc(CN(C)CCCOc2ccc(NC(=O)c3cccc4c(=O)c5cccc(C)c5[nH]c34)c(C)c2)cc1OC ZINC000026493131 561793766 /nfs/dbraw/zinc/79/37/66/561793766.db2.gz SWERTPRNJWVXQO-UHFFFAOYSA-N 0 3 579.697 6.469 1 5 KKBFHN Cc1ccc([C@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@H]2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000027736888 561882043 /nfs/dbraw/zinc/88/20/43/561882043.db2.gz LJPHTAJZQWQDMB-LOSJGSFVSA-N 0 3 540.041 5.524 1 5 KKBFHN CC(=O)N1c2ccccc2S[C@H]1c1cc([N+](=O)[O-])ccc1OCCCCN1CCC(C(=O)c2ccccc2)CC1 ZINC000028008377 561895956 /nfs/dbraw/zinc/89/59/56/561895956.db2.gz RAMNKBJYUSSJPV-HKBQPEDESA-N 0 3 559.688 6.506 1 5 KKBFHN COc1ccc([C@H](c2ccc(OC[C@H](O)CN3CCCCC3)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028529615 561934287 /nfs/dbraw/zinc/93/42/87/561934287.db2.gz PFTOPROBKUKIKJ-JQMWFGOGSA-N 0 3 531.696 7.407 1 5 KKBFHN COc1ccc([C@H](c2ccc(OC[C@H](O)CN3CCCC3)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028563061 561935407 /nfs/dbraw/zinc/93/54/07/561935407.db2.gz RDOHASXHDLRQHK-GUZYMRFCSA-N 0 3 517.669 7.017 1 5 KKBFHN COc1cc(/C=C/C(=O)OCCOCCN(C)CCOCCOC(=O)c2c3ccccc3cc3ccccc32)cc(OC)c1OC ZINC000028637372 561941580 /nfs/dbraw/zinc/94/15/80/561941580.db2.gz YACYGGHYRFUARH-BUHFOSPRSA-N 0 3 631.722 5.397 1 5 KKBFHN CCN(CCNC(=O)c1cccc2nc3cccc(C)c3nc21)CCN(CC)CCNC(=O)c1cccc2nc3cccc(C)c3nc21 ZINC000029208980 562005543 /nfs/dbraw/zinc/00/55/43/562005543.db2.gz YOOVJSDTAJIFOU-UHFFFAOYSA-N 0 3 642.808 5.300 1 5 KKBFHN c1ccc2c(c1)[nH]c1c2c(NCCCCCCNc2nc3ccccc3c3[nH]c4ccccc4c32)nc2ccccc12 ZINC000049756390 562675003 /nfs/dbraw/zinc/67/50/03/562675003.db2.gz GPLCPMYGGFQOED-UHFFFAOYSA-N 0 3 548.694 9.136 1 5 KKBFHN O=C(c1ccc(F)cc1)N(C[C@H]1CCC[C@@H](N(Cc2cccc([N+](=O)[O-])c2)C(=O)C(Cl)(Cl)Cl)C1)c1cccc(OCCN2CCCC2)c1 ZINC000049778171 562681014 /nfs/dbraw/zinc/68/10/14/562681014.db2.gz BDLIUAXYTCOMLC-ABYGYWHVSA-N 0 3 720.069 7.813 1 5 KKBFHN COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NCc1ccc([N+](=O)[O-])cc1)CC2 ZINC000053084467 562696216 /nfs/dbraw/zinc/69/62/16/562696216.db2.gz OFHATWPEJUVRKL-NRFANRHFSA-N 0 3 508.596 5.147 1 5 KKBFHN CC(C)Nc1cc([C@@H]2C([N+](=O)[O-])[C@H](c3ccccc3Br)CCN2Cc2cccnc2)ccc1O ZINC000053177081 562696384 /nfs/dbraw/zinc/69/63/84/562696384.db2.gz MFPNLVJQTSTYNQ-BYXVTNLJSA-N 0 3 525.447 5.746 1 5 KKBFHN O=c1ccc2cnc3ccc(-c4ccc5c(c4)OCO5)cc3c2n1-c1ccc(N2CCNCC2)c(C(F)(F)F)c1 ZINC000064548971 562707983 /nfs/dbraw/zinc/70/79/83/562707983.db2.gz DMFIZNNMEBTJAS-UHFFFAOYSA-N 0 3 544.533 5.363 1 5 KKBFHN COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(Cl)c4c(=O)c5cccc(OC)c5[nH]c34)cc1)CC2 ZINC000071316252 562717862 /nfs/dbraw/zinc/71/78/62/562717862.db2.gz WRVSNTXJIBLXRS-UHFFFAOYSA-N 0 3 598.099 6.214 1 5 KKBFHN COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(F)c4c(=O)c5cccc(OC)c5[nH]c34)cc1)CC2 ZINC000071319165 562718748 /nfs/dbraw/zinc/71/87/48/562718748.db2.gz CVNMPNOQDWNHFL-UHFFFAOYSA-N 0 3 581.644 5.699 1 5 KKBFHN Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)[N-]C4(C(=O)N5CCN(CCCCCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1 ZINC000082178421 562741707 /nfs/dbraw/zinc/74/17/07/562741707.db2.gz KUCAYUBIPJAZNN-UHFFFAOYSA-N 0 3 749.826 5.976 1 5 KKBFHN CC(C)C[C@@H](N)C(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(=O)c1ccccc1 ZINC000084732173 562751769 /nfs/dbraw/zinc/75/17/69/562751769.db2.gz MOWGMPMHZLYMRM-QBFYWTLPSA-N 0 3 566.614 6.050 1 5 KKBFHN CN(CCCOc1ccc2c(c1)oc1ncccc1c2=O)Cc1cccc(OC(=O)NCCCCCCCN2CCOCC2)c1 ZINC000084758869 562752749 /nfs/dbraw/zinc/75/27/49/562752749.db2.gz ZFRILRHOSKWEAM-UHFFFAOYSA-N 0 3 616.759 5.613 1 5 KKBFHN COC1CCC(/N=c2\cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2cncc(Br)c2)CC1 ZINC000095575693 562770435 /nfs/dbraw/zinc/77/04/35/562770435.db2.gz ZBXFCYPBJBNOFH-DNGXXSEMSA-N 0 3 588.937 7.543 1 5 KKBFHN C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(c4cccc(-c5ccnn5-c5ccc(Cl)cc5)c4)CC3)cc2)cc1[N+](=O)[O-] ZINC000095584991 562773418 /nfs/dbraw/zinc/77/34/18/562773418.db2.gz DSMFDLUIJPJYMN-PGUFJCEWSA-N 0 3 837.472 8.753 1 5 KKBFHN O=[N+]([O-])c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)n2CCCCCCCNc2c3ccccc3nc3c2CCCC3)cc1 ZINC000095588123 562774531 /nfs/dbraw/zinc/77/45/31/562774531.db2.gz SUVANQLPUCYOBU-UHFFFAOYSA-N 0 3 635.812 10.282 1 5 KKBFHN C=C1N=C(C)C(C(=O)OC)[C@@H](c2cccc([N+](=O)[O-])c2)C1C(=O)O[C@@H]1CCCN(Cc2ccccc2)C1 ZINC000100370745 562806901 /nfs/dbraw/zinc/80/69/01/562806901.db2.gz QWRGFVNWPNJKJU-CMCHYGFSSA-N 0 3 505.571 5.051 1 5 KKBFHN Cn1ncc(-c2cccc(N3CCN(c4ccc([N-]S(=O)(=O)c5ccc(N[C@H](CC[NH+](C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c1-c1ccc(Cl)cc1 ZINC000150571893 562845131 /nfs/dbraw/zinc/84/51/31/562845131.db2.gz AAECPRMIYCDXKI-PSXMRANNSA-N 0 3 851.499 8.968 1 5 KKBFHN CCC1=C[C@H]2Cc3nc4cc(Cl)ccc4c(NCCn4cc(CCCCCCN5CCc6cc(OC)c(OC)cc6[C@@H]5c5cccc([N+](=O)[O-])c5)nn4)c3[C@@H](C1)C2 ZINC000169304230 562853298 /nfs/dbraw/zinc/85/32/98/562853298.db2.gz DRYDFCTXPZWATR-QNENRRRGSA-N 0 3 790.409 9.654 1 5 KKBFHN O=C(CCCN1CCC(n2c3ccccc3nc2Sc2ccccc2[N+](=O)[O-])CC1)c1ccc(F)cc1 ZINC000169346470 562861784 /nfs/dbraw/zinc/86/17/84/562861784.db2.gz YWXRIYCAULKEBN-UHFFFAOYSA-N 0 3 518.614 6.535 1 5 KKBFHN N[C@@H](Cc1c[nH]cn1)C(=O)Nc1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3ccc(n3)c(-c3ccccc3)c3ccc(n3)c(-c3ccccc3)c3ccc2[nH]3)cc1 ZINC000299857404 562892223 /nfs/dbraw/zinc/89/22/23/562892223.db2.gz CTRPHDCBMGIYEE-QNGWXLTQSA-N 0 3 766.909 10.770 1 5 KKBFHN Cn1c2ccccc2c(=Nc2ccc([N-]S(=O)(=O)c3ccc(Nc4cc[n+](C)cc4)cc3)cc2)c2ccc(N)cc21 ZINC000377819864 562896129 /nfs/dbraw/zinc/89/61/29/562896129.db2.gz NCZQCGAFVVSRSG-UHFFFAOYSA-O 0 3 561.691 5.515 1 5 KKBFHN COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3cc(c(OC)cc3CCN1C)Oc1c(O)c(OC)cc3c1[C@@H](C2)[N+](C)([O-])CC3 ZINC000085772801 717137010 /nfs/dbraw/zinc/13/70/10/717137010.db2.gz AJTCZGKUKUDSJU-FYMKWHHZSA-N 0 3 624.734 6.872 1 5 KKBFHN Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)[N-]C4(C(=O)N5CCN(C(=O)CCCCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1 ZINC000095550014 717138669 /nfs/dbraw/zinc/13/86/69/717138669.db2.gz GROQAYALBABNPZ-UHFFFAOYSA-N 0 3 763.809 5.502 1 5 KKBFHN COc1ccc2c(OC)c1Oc1ccc(cc1)C[C@@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)[N+](C)([O-])CC3 ZINC000238783856 717163760 /nfs/dbraw/zinc/16/37/60/717163760.db2.gz LWPZIQXNFHRCNS-RVKSXVHOSA-N 0 3 668.787 7.184 1 5 KKBFHN O=C(CCCN1CCC2(CC1)C(=O)N(Cc1ccc([N+](=O)[O-])cc1)CN2c1ccccc1)c1ccc(F)cc1 ZINC000013448536 561713359 /nfs/dbraw/zinc/71/33/59/561713359.db2.gz LUQXMQICZKCESV-UHFFFAOYSA-N 0 3 530.600 5.038 1 5 KKBFHN COc1ccc2c(ccc3c4ccc(OC)cc4c(=O)n(-c4ccc(OCCN5CCCCC5)cc4)c23)c1 ZINC000013558512 561719301 /nfs/dbraw/zinc/71/93/01/561719301.db2.gz RUZSFBLIXUTCTP-UHFFFAOYSA-N 0 3 508.618 6.179 1 5 KKBFHN O=C(c1c2ccc(O)cc2sc1-c1ccc([N+](=O)[O-])cc1)c1ccc(OCCN2CCCCC2)cc1 ZINC000013834318 561734182 /nfs/dbraw/zinc/73/41/82/561734182.db2.gz LEQVXSNTCFPUAU-UHFFFAOYSA-N 0 3 502.592 6.278 1 5 KKBFHN CN(CCCOc1ccc2c(c1)oc1ccccc1c2=O)Cc1cccc(OC(=O)NCCCCCCCCCN2CCOCC2)c1 ZINC000014947420 561744714 /nfs/dbraw/zinc/74/47/14/561744714.db2.gz GJGXTGDTRQMKRF-UHFFFAOYSA-N 0 3 643.825 6.998 1 5 KKBFHN Cc1c2c(cc3c1ccnc3C(=O)NCCN(C)C)c1cc(OC(=O)[C@@H]3C[C@@H]3c3ccccc3)ccc1n2C ZINC000026270896 561777152 /nfs/dbraw/zinc/77/71/52/561777152.db2.gz MRBDAYJSWXPYIF-YIXXDRMTSA-N 0 3 520.633 5.189 1 5 KKBFHN COc1ccc(CN(C)CCCOc2ccc(NC(=O)c3cccc4c(=O)c5cccc(C)c5[nH]c34)c(OC)c2)cc1OC ZINC000026487048 561792528 /nfs/dbraw/zinc/79/25/28/561792528.db2.gz UHHUHTIYOANXHB-UHFFFAOYSA-N 0 3 595.696 6.169 1 5 KKBFHN COC(=O)C1=C(C)NC(C)=C(C(=O)NCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000026642062 561806780 /nfs/dbraw/zinc/80/67/80/561806780.db2.gz YQTAOHSPORUWMC-HDYHEZILSA-N 0 3 594.712 6.041 1 5 KKBFHN Cc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1 ZINC000027760426 561883958 /nfs/dbraw/zinc/88/39/58/561883958.db2.gz PFHXISHALSDKPN-RPBOFIJWSA-N 0 3 574.486 6.177 1 5 KKBFHN CCc1c(C)c2cc3[nH]c(cc4nc(c5cc(=O)c6c(C)c(cc1[nH]2)[nH]c6-5)[C@@H](CCC(=O)OC)[C@@H]4C)c(C)c3[C@@H](C)OCc1cccc(C)c1 ZINC000028526172 561931951 /nfs/dbraw/zinc/93/19/51/561931951.db2.gz SHQMVFQAPPQJCL-LBGGBARHSA-N 0 3 670.854 9.246 1 5 KKBFHN CN1CCN(C[C@@H](O)COc2ccc(C(c3ccc(OC[C@H](O)CN4CCN(C)CC4)cc3)c3cc4ccccc4c4ccccc43)cc2)CC1 ZINC000028530098 561934603 /nfs/dbraw/zinc/93/46/03/561934603.db2.gz UKMGJYUOWHBOTN-LQFQNGICSA-N 0 3 688.913 5.147 1 5 KKBFHN COc1ccc([C@H](c2ccc(OC[C@@H](O)CN3CCCC3)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028563057 561935402 /nfs/dbraw/zinc/93/54/02/561935402.db2.gz RDOHASXHDLRQHK-JADSYQMUSA-N 0 3 517.669 7.017 1 5 KKBFHN C=c1c2cc3[nH]c(cc4nc(cc5[nH]c(c6c(=O)n(CCCCCC)c(=O)c1c-6[nH]2)[C@@H](CCC(=O)OC)[C@@H]5C)c(C)c4[C@@H](C)OCCC)c(C)c3CC ZINC000029328271 562013616 /nfs/dbraw/zinc/01/36/16/562013616.db2.gz LZOOUQTXCPEDBB-HWUUJZMBSA-N 0 3 721.943 9.101 1 5 KKBFHN COc1cc(CN2CCC(C(=O)Nc3ccc4c(c3)CCc3nnc(C)n3-4)CC2)ccc1OCc1ccccc1[N+](=O)[O-] ZINC000044387296 562656068 /nfs/dbraw/zinc/65/60/68/562656068.db2.gz FQUIJXBGUYGCSK-UHFFFAOYSA-N 0 3 582.661 5.021 1 5 KKBFHN O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCCN(C(=O)Nc2ccc([N+](=O)[O-])cc2)CC1 ZINC000049605442 562665939 /nfs/dbraw/zinc/66/59/39/562665939.db2.gz SGYONLPYJYWVDE-WUXMJOGZSA-N 0 3 548.471 5.441 1 5 KKBFHN Clc1nnc(NCCCN2CCN(CCCNc3nnc(Cl)c4cc5ccccc5cc43)CC2)c2cc3ccccc3cc12 ZINC000053246906 562696924 /nfs/dbraw/zinc/69/69/24/562696924.db2.gz XZQAXEPGIRSJPW-UHFFFAOYSA-N 0 3 625.608 7.108 1 5 KKBFHN O=c1ccc2cnc3ccc(-c4ccsc4)cc3c2n1-c1ccc(N2CCNCC2)c(C(F)(F)F)c1 ZINC000064527406 562706913 /nfs/dbraw/zinc/70/69/13/562706913.db2.gz FBGQBMUWNINZPT-UHFFFAOYSA-N 0 3 506.553 5.696 1 5 KKBFHN Nc1ccc2cc3cc(NCc4cccc(CNc5ccc6cc7ccc(N)cc7nc6c5)n4)ccc3nc2c1 ZINC000066112408 562712039 /nfs/dbraw/zinc/71/20/39/562712039.db2.gz PLGDARWNGOWQHI-UHFFFAOYSA-N 0 3 521.628 6.873 1 5 KKBFHN CCCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CC[C@@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000095613287 562786202 /nfs/dbraw/zinc/78/62/02/562786202.db2.gz MHXBCXIPENANJY-LJAQVGFWSA-N 0 3 622.788 5.902 1 5 KKBFHN CCOc1cc([N+](=O)[O-])c(C(=O)Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)cc1NC(=O)/C=C/CN(C)C ZINC000096928307 562802815 /nfs/dbraw/zinc/80/28/15/562802815.db2.gz KYITYRICHGVEAO-RMKNXTFCSA-N 0 3 571.005 5.674 1 5 KKBFHN COC(=O)c1ccc(CN2CCC(Nc3cc(Oc4c(C)cc(C)cc4C)ccc3[N+](=O)[O-])CC2)cc1 ZINC000103230432 562818197 /nfs/dbraw/zinc/81/81/97/562818197.db2.gz DTBJOKJVACAZND-UHFFFAOYSA-N 0 3 503.599 6.175 1 5 KKBFHN C[NH+](C)CC[C@@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(C(F)(F)F)cc4)CC3)cc2)cc1[N+](=O)[O-] ZINC000150588269 562845978 /nfs/dbraw/zinc/84/59/78/562845978.db2.gz VZLURBNPWODETA-DHUJRADRSA-N 0 3 846.998 8.246 1 5 KKBFHN C[N@@H+]1CC[C@@H](Nc2ccc(S(=O)(=O)[N-]C(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc(Cl)c3)cc2[N+](=O)[O-])C1 ZINC000165294580 562850102 /nfs/dbraw/zinc/85/01/02/562850102.db2.gz PJEZHRAQILPAFD-MGBGTMOVSA-N 0 3 847.866 8.715 1 5 KKBFHN C[N@H+]1CC[C@@H](Nc2ccc(S(=O)(=O)[N-]C(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc(Cl)c3)cc2[N+](=O)[O-])C1 ZINC000165294580 562850103 /nfs/dbraw/zinc/85/01/03/562850103.db2.gz PJEZHRAQILPAFD-MGBGTMOVSA-N 0 3 847.866 8.715 1 5 KKBFHN C[NH+](C)CCCNc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2Oc2ccccc2Cl)cc1[N+](=O)[O-] ZINC000165320854 562850116 /nfs/dbraw/zinc/85/01/16/562850116.db2.gz BOYLYRKJYWJQKB-UHFFFAOYSA-N 0 3 817.796 8.165 1 5 KKBFHN CN(C)CCOc1ccc(C(=O)[C@H]2[C@H](c3ccccc3)[C@@H](c3ccccc3)N[C@@]23C(=O)Nc2ccc([N+](=O)[O-])cc23)cc1 ZINC000299868120 562895005 /nfs/dbraw/zinc/89/50/05/562895005.db2.gz QXCGEAKTAPVTEY-IMNMKIORSA-N 0 3 576.653 5.310 1 5 KKBFHN COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2C)cc1Oc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N+]2(C)[O-])cc1 ZINC000085935245 717137468 /nfs/dbraw/zinc/13/74/68/717137468.db2.gz GAUIDWVYNGPMGH-HTSRCNBVSA-N 0 3 654.804 7.078 1 5 KKBFHN O=C(CCCN1CCC2(CC1)C(=O)N(Cc1ccccc1[N+](=O)[O-])CN2c1ccccc1)c1ccc(F)cc1 ZINC000013448533 561713381 /nfs/dbraw/zinc/71/33/81/561713381.db2.gz DOYHXPOZCLMQII-UHFFFAOYSA-N 0 3 530.600 5.038 1 5 KKBFHN CCCCNC(=O)Oc1cccc(CN(CCC)CCCOc2ccc3c(c2)oc2ccccc2c3=O)c1 ZINC000013781338 561729432 /nfs/dbraw/zinc/72/94/32/561729432.db2.gz MNPIKQZTVMDUBC-UHFFFAOYSA-N 0 3 516.638 6.516 1 5 KKBFHN CN(CCc1ccccc1)Cc1c(-c2ccc([N+](=O)[O-])cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F ZINC000027183410 561842095 /nfs/dbraw/zinc/84/20/95/561842095.db2.gz OQYQGAZMILYSTF-UHFFFAOYSA-N 0 3 638.696 6.790 1 5 KKBFHN COc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@@H]2OCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000027737995 561882156 /nfs/dbraw/zinc/88/21/56/561882156.db2.gz KRVHJCNDOOSYMN-FTJBHMTQSA-N 0 3 542.057 5.584 1 5 KKBFHN C=c1c2cc3[nH]c(cc4nc(cc5[nH]c(c6c(=O)n(CCCCCC)c(=O)c1c-6[nH]2)[C@@H](CCC(=O)OC)[C@@H]5C)c(C)c4[C@@H](C)OC)c(C)c3CC ZINC000029328291 562013662 /nfs/dbraw/zinc/01/36/62/562013662.db2.gz PREBQGLCEANOBJ-RWUBSVTLSA-N 0 3 693.889 8.321 1 5 KKBFHN COc1ccc(CCN(C)CCOc2ccc(NC(=O)c3cccc4c(=O)c5cc(SC)ccc5[nH]c34)cc2)cc1OC ZINC000049722730 562672491 /nfs/dbraw/zinc/67/24/91/562672491.db2.gz ZOOIVTIPWBILMX-UHFFFAOYSA-N 0 3 597.737 6.226 1 5 KKBFHN Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)[N-]C4(C(=O)N5CCC(CC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1 ZINC000082178487 562741764 /nfs/dbraw/zinc/74/17/64/562741764.db2.gz KYIXWYNCQCUVQU-UHFFFAOYSA-N 0 3 692.730 5.900 1 5 KKBFHN Clc1ccc(-n2c3ccccc3nc3cc(Nc4cncc(Br)c4)/c(=N/C4CCOCC4)cc2-3)cc1 ZINC000095580302 562771790 /nfs/dbraw/zinc/77/17/90/562771790.db2.gz YRCZTJJFZUPFCM-WGPBWIAQSA-N 0 3 560.883 6.765 1 5 KKBFHN C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(c4cccc(-c5cncn5-c5ccc(Cl)cc5)c4)CC3)cc2)cc1[N+](=O)[O-] ZINC000095584634 562773278 /nfs/dbraw/zinc/77/32/78/562773278.db2.gz LSMKKPIZHISRAC-PGUFJCEWSA-N 0 3 837.472 8.753 1 5 KKBFHN CN(C)Cc1ccc(-c2ccc3oc4c(c3c2)n(-c2ccc([N+](=O)[O-])cc2)c(=O)nc4-c2ccccc2)cc1 ZINC000096906330 562798753 /nfs/dbraw/zinc/79/87/53/562798753.db2.gz KXKINYGMUJSNFZ-UHFFFAOYSA-N 0 3 516.557 6.436 1 5 KKBFHN CNC(=O)c1cccc(Oc2cc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)ccc2C(=O)[N-]S(=O)(=O)c2ccc(NCCC[NH+](C)C)c([N+](=O)[O-])c2)c1 ZINC000165350018 562850138 /nfs/dbraw/zinc/85/01/38/562850138.db2.gz RTKGTVKXZHDBRI-UHFFFAOYSA-N 0 3 840.403 6.872 1 5 KKBFHN CN(C)CCN1CCN(C2=Nc3ccccc3[C@@H](CC(=O)NCc3ccc([N+](=O)[O-])cc3)N2c2ccc(-c3ccccc3)cc2)CC1 ZINC000169307073 562853703 /nfs/dbraw/zinc/85/37/03/562853703.db2.gz YAVYWHOJVLHGMF-PGUFJCEWSA-N 0 3 631.781 5.696 1 5 KKBFHN COc1cccc(-c2cc(C(=O)Nc3ccc(-c4ccc(OC5CCN(C)CC5)cc4)c([N+](=O)[O-])c3)ccc2OC)c1 ZINC000299830387 562885217 /nfs/dbraw/zinc/88/52/17/562885217.db2.gz IKLJVZKTGMMKIN-UHFFFAOYSA-N 0 3 567.642 6.671 1 5 KKBFHN COc1ccc(C(=O)Nc2ccc(-c3ccc(OC4CCN(C)CC4)cc3)cc2)cc1-c1cccc([N+](=O)[O-])c1 ZINC000299838381 562887844 /nfs/dbraw/zinc/88/78/44/562887844.db2.gz QHMIXJYKBCEGFW-UHFFFAOYSA-N 0 3 537.616 6.663 1 5 KKBFHN COc1cc2c3cc([N-]S(=O)(=O)c4ccccc4)ccc3c3c(c2cc1OC)C[C@@H]1CCCC[N@H+]1C3 ZINC000473113870 562898860 /nfs/dbraw/zinc/89/88/60/562898860.db2.gz HRSHFNFGNOBKPJ-FQEVSTJZSA-N 0 3 502.636 5.722 1 5 KKBFHN COc1cc2c3cc([N-]S(=O)(=O)c4ccccc4)ccc3c3c(c2cc1OC)C[C@@H]1CCCC[N@@H+]1C3 ZINC000473113870 562898861 /nfs/dbraw/zinc/89/88/61/562898861.db2.gz HRSHFNFGNOBKPJ-FQEVSTJZSA-N 0 3 502.636 5.722 1 5 KKBFHN C[C@H]1CCc2c(nc3ccc([N+](=O)[O-])cc3c2NCCCCCCNc2c3cc([N+](=O)[O-])ccc3nc3c2CC[C@H](C)C3)C1 ZINC000653913848 562917755 /nfs/dbraw/zinc/91/77/55/562917755.db2.gz CTGCRNKZFJJRHE-VXKWHMMOSA-N 0 3 596.732 6.777 1 5 KKBFHN COc1ccc2cc1-c1cc(ccc1O)C[C@H]1c3c(cc(OC)c(OC)c3Oc3cc4c(cc3OC)CCN(C)[C@@H]4C2)CC[N+]1(C)[O-] ZINC000238742296 717162221 /nfs/dbraw/zinc/16/22/21/717162221.db2.gz KZRLJDKVZIVKLA-HMRFYLJESA-N 0 3 638.761 6.755 1 5 KKBFHN Cc1ccc([C@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@H]2OC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1 ZINC000003934454 561688173 /nfs/dbraw/zinc/68/81/73/561688173.db2.gz PFHXISHALSDKPN-LOSJGSFVSA-N 0 3 574.486 6.177 1 5 KKBFHN O=C(Nc1ccc(OCCCN2CCc3ccccc3C2)cc1)c1cccc2c(=O)c3ccccc3[nH]c12 ZINC000013603173 561721622 /nfs/dbraw/zinc/72/16/22/561721622.db2.gz PNEHZKKJLIQPNU-UHFFFAOYSA-N 0 3 503.602 5.761 1 5 KKBFHN Cc1c2c(cc3c1ccnc3C(=O)NCCN(C)C)c1cc(OC(=O)[C@H]3C[C@@H]3c3ccccc3)ccc1n2C ZINC000026270902 561777124 /nfs/dbraw/zinc/77/71/24/561777124.db2.gz MRBDAYJSWXPYIF-KCWPFWIISA-N 0 3 520.633 5.189 1 5 KKBFHN CN(C[C@@H](CCN1CCC(c2ccccc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc([N+](=O)[O-])cc2ccccc21 ZINC000026668079 561811635 /nfs/dbraw/zinc/81/16/35/561811635.db2.gz YAINBGJUSQZFPF-HPXOLRGVSA-N 0 3 652.644 7.918 1 5 KKBFHN CC1=NC(=S)N(C(=O)OC2CCN(Cc3ccccc3)CC2)[C@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OC(C)C ZINC000026971774 561830432 /nfs/dbraw/zinc/83/04/32/561830432.db2.gz IWGHTZDQBSGKMP-NPJIAGGLSA-N 0 3 552.653 5.693 1 5 KKBFHN Cc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@H]2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000027736901 561882029 /nfs/dbraw/zinc/88/20/29/561882029.db2.gz LJPHTAJZQWQDMB-DQEYMECFSA-N 0 3 540.041 5.524 1 5 KKBFHN C[C@@H]1O[C@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(C)C4=O)C[C@@H](NCc2ccccc2)[C@@H]1O ZINC000028477474 561928531 /nfs/dbraw/zinc/92/85/31/561928531.db2.gz BESWMZDSFHPGGD-JMIOMAOHSA-N 0 3 558.638 5.482 1 5 KKBFHN CN(C)CCN1C(=O)c2c3c4ccc(OCc5ccccc5)cc4[nH]c3c3[nH]c4ccncc4c3c2C1=O ZINC000040972630 562086943 /nfs/dbraw/zinc/08/69/43/562086943.db2.gz HHMPDJRXEXUVDO-UHFFFAOYSA-N 0 3 503.562 5.087 1 5 KKBFHN COc1cc(CN2CCC(C(=O)Nc3ccc4c(c3)CCc3nnc(C)n3-4)CC2)ccc1OCc1cccc([N+](=O)[O-])c1 ZINC000042806997 562089971 /nfs/dbraw/zinc/08/99/71/562089971.db2.gz SCQWMDUYYSSYEM-UHFFFAOYSA-N 0 3 582.661 5.021 1 5 KKBFHN COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@@H](Cc1ccc(OCc5ccc([N+](=O)[O-])cc5)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2)N(C)CC4 ZINC000049650008 562667960 /nfs/dbraw/zinc/66/79/60/562667960.db2.gz ABBWCZBJFPOQMK-MPQUPPDSSA-N 0 3 743.857 8.641 1 5 KKBFHN CCCCCCNC(=O)Oc1cccc(CN(CCCOc2ccc3c(c2)oc2ccccc2c3=O)C(C)C)c1 ZINC000049777171 562679755 /nfs/dbraw/zinc/67/97/55/562679755.db2.gz WFGJHCVCXBKDHU-UHFFFAOYSA-N 0 3 544.692 7.294 1 5 KKBFHN C=c1c2cc3[nH]c(cc4nc(cc5[nH]c(c6c(=O)n(C)c(=O)c1c-6[nH]2)[C@@H](CCC(=O)OC)[C@@H]5C)c(C)c4[C@H](C)OC)c(C)c3CC ZINC000058482379 562698040 /nfs/dbraw/zinc/69/80/40/562698040.db2.gz SHYXLTMMPSGUKZ-XJABCFGWSA-N 0 3 623.754 6.278 1 5 KKBFHN CCc1c(C)c2cc3[nH]c(cc4nc(c5cc(=O)c6c(C)c(cc1[nH]2)[nH]c6-5)[C@@H](CCC(=O)OC)[C@@H]4C)c(C)c3[C@H](C)OCc1cccc(C)c1 ZINC000058550603 562699225 /nfs/dbraw/zinc/69/92/25/562699225.db2.gz SHQMVFQAPPQJCL-FSEMWLHASA-N 0 3 670.854 9.246 1 5 KKBFHN O=c1ccc2cnc3ccc(-c4ccc5c(c4)OCCO5)cc3c2n1-c1ccc(N2CCNCC2)c(C(F)(F)F)c1 ZINC000064539482 562707554 /nfs/dbraw/zinc/70/75/54/562707554.db2.gz RHISDUVSTHPIBX-UHFFFAOYSA-N 0 3 558.560 5.406 1 5 KKBFHN COc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(C(F)(F)F)cc3)c-2c/c1=N\C1CCOCC1 ZINC000095577610 562771030 /nfs/dbraw/zinc/77/10/30/562771030.db2.gz SFLIECHJLLVUSY-KVQDIILNSA-N 0 3 545.565 6.376 1 5 KKBFHN Cc1c2ccc(N)cc2nc2cc(Nc3nc(/C=C/c4ccccc4)nc4sc5c(c43)CCCC5)ccc12 ZINC000096923824 562802182 /nfs/dbraw/zinc/80/21/82/562802182.db2.gz TUUNEKOPIQPDJN-LFIBNONCSA-N 0 3 513.670 8.076 1 5 KKBFHN COc1ccccc1N1CCN(CCCCn2c(=O)c3c(c2=O)c(-c2ccccc2)c2c(=O)c4ccccc4c2c3-c2ccccc2)CC1 ZINC000096929815 562803183 /nfs/dbraw/zinc/80/31/83/562803183.db2.gz KSWSCNCILCIQDC-UHFFFAOYSA-N 0 3 647.775 6.849 1 5 KKBFHN CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@H]1CCCN(Cc2cccc([N+](=O)[O-])c2)C1 ZINC000148642532 562841594 /nfs/dbraw/zinc/84/15/94/562841594.db2.gz XYAAFTSWNNSXMR-QFIPXVFZSA-N 0 3 516.038 5.306 1 5 KKBFHN Cn1cc(-c2ccc(Cl)cc2)c(-c2cccc(N3CCN(c4ccc([N-]S(=O)(=O)c5ccc(N[C@H](CC[NH+](C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c1 ZINC000150533841 562843863 /nfs/dbraw/zinc/84/38/63/562843863.db2.gz FFISMHZMMHJWNJ-DIPNUNPCSA-N 0 3 850.511 9.573 1 5 KKBFHN Cn1cc(-c2cccc(N3CCN(c4ccc([N-]S(=O)(=O)c5ccc(N[C@H](CC[NH+](C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1 ZINC000150571890 562845134 /nfs/dbraw/zinc/84/51/34/562845134.db2.gz SNXJTXIPXOLHMW-PSXMRANNSA-N 0 3 851.499 8.968 1 5 KKBFHN CN(CCOCCn1nc(OCc2ccccc2)c2cc([N+](=O)[O-])ccc21)CCOCCn1nc(OCc2ccccc2)c2cc([N+](=O)[O-])ccc21 ZINC000150600028 562847081 /nfs/dbraw/zinc/84/70/81/562847081.db2.gz PCKGGVQYKVHDBA-UHFFFAOYSA-N 0 3 709.760 6.026 1 5 KKBFHN C[NH+]1CCC(Nc2ccc(S(=O)(=O)[N-]C(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc(O)c3)cc2[N+](=O)[O-])CC1 ZINC000165217060 562849892 /nfs/dbraw/zinc/84/98/92/562849892.db2.gz ZGAHLFBYZGUOJA-UHFFFAOYSA-N 0 3 843.447 8.157 1 5 KKBFHN CCC1=C[C@H]2Cc3nc4cc(Cl)ccc4c(NCCn4cc(CCCCCCN5CCc6cc(OC)c(OC)cc6[C@H]5c5cccc([N+](=O)[O-])c5)nn4)c3[C@@H](C1)C2 ZINC000253676387 562882772 /nfs/dbraw/zinc/88/27/72/562882772.db2.gz DRYDFCTXPZWATR-GOSSVWMOSA-N 0 3 790.409 9.654 1 5 KKBFHN COc1cccc(-c2cc(C(=O)Nc3ccc(-c4ccc(OC5CCN(C)CC5)cc4[N+](=O)[O-])cc3)ccc2OC)c1 ZINC000299841252 562888782 /nfs/dbraw/zinc/88/87/82/562888782.db2.gz YURZXPFXBCENKV-UHFFFAOYSA-N 0 3 567.642 6.671 1 5 KKBFHN CSc1ccc(CN(C)CCOc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1 ZINC000013603176 561721640 /nfs/dbraw/zinc/72/16/40/561721640.db2.gz LIHUGDILVPBPNK-UHFFFAOYSA-N 0 3 523.658 6.579 1 5 KKBFHN Cc1c2c(cc3c1ccnc3C(=O)NCCN(C)C)c1cc(OC(=O)OCCCC(=O)OCc3ccccc3)ccc1n2C ZINC000026276725 561778314 /nfs/dbraw/zinc/77/83/14/561778314.db2.gz JAONFTPMMLCXAF-UHFFFAOYSA-N 0 3 596.684 5.519 1 5 KKBFHN Cc1c2c(cc3c1ccnc3C(=O)NCCN(C)C)c1cc(OC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc3ccccc3)ccc1n2C ZINC000026282825 561779219 /nfs/dbraw/zinc/77/92/19/561779219.db2.gz XZDOWMANWOXODG-HKBQPEDESA-N 0 3 695.817 5.802 1 5 KKBFHN CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2[N+](=O)[O-])N(C(=O)OCCN(CCc2ccccc2)Cc2ccccc2)C(C)=N1 ZINC000026487546 561792632 /nfs/dbraw/zinc/79/26/32/561792632.db2.gz NSRRLYRYZDGRGY-YTTGMZPUSA-N 0 3 598.700 6.477 1 5 KKBFHN CN(C[C@@H](CCN1CCC(c2ccccc2[S@@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc([N+](=O)[O-])cc2ccccc21 ZINC000026668075 561811654 /nfs/dbraw/zinc/81/16/54/561811654.db2.gz YAINBGJUSQZFPF-RQWLYIOSSA-N 0 3 652.644 7.918 1 5 KKBFHN CCCCCCOCc1c(C)c2cc3nc(c4cc(=O)c5c(C)c(cc6[nH]c(cc1[nH]2)c(C)c6CC)[nH]c5-4)[C@@H](CCC(=O)OC)[C@@H]3C ZINC000027550799 561867922 /nfs/dbraw/zinc/86/79/22/561867922.db2.gz YXPWIJKPRGFXQJ-NVQXNPDNSA-N 0 3 636.837 8.756 1 5 KKBFHN COc1ccc([C@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@H]2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000027739317 561882329 /nfs/dbraw/zinc/88/23/29/561882329.db2.gz UWLSILDTXDORJS-LOSJGSFVSA-N 0 3 556.040 5.224 1 5 KKBFHN Cc1ccc([C@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000027742596 561882599 /nfs/dbraw/zinc/88/25/99/561882599.db2.gz SBFZQSOXHKJLJS-JWQCQUIFSA-N 0 3 574.486 6.177 1 5 KKBFHN CN(C)CCN1C(=O)c2c3c4cnccc4[nH]c3c3[nH]c4ccc(OCc5ccccc5)cc4c3c2C1=O ZINC000040972556 562086930 /nfs/dbraw/zinc/08/69/30/562086930.db2.gz KFRTVQSSDRQZOQ-UHFFFAOYSA-N 0 3 503.562 5.087 1 5 KKBFHN COc1ccc(CCN(C)CCOc2ccc(NC(=O)c3ccc([N+](=O)[O-])c4c(=O)c5ccccc5[nH]c34)cc2)cc1OC ZINC000049605047 562665286 /nfs/dbraw/zinc/66/52/86/562665286.db2.gz NKJPYEBOWUGJAS-UHFFFAOYSA-N 0 3 596.640 5.412 1 5 KKBFHN Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)[N-]C4(C(=O)N5CCN(C(=O)CCCCC[N+](C)(C)C)CC5)CCCC4)c3Cl)c2n1 ZINC000049942528 562695561 /nfs/dbraw/zinc/69/55/61/562695561.db2.gz IXBJGIDDOVBBHA-UHFFFAOYSA-N 0 3 747.810 6.266 1 5 KKBFHN O=C(CCCNCc1ccc([N+](=O)[O-])cc1)N1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000059125764 562701744 /nfs/dbraw/zinc/70/17/44/562701744.db2.gz UTEWLKNOTSCUIW-MUUNZHRXSA-N 0 3 507.034 5.052 1 5 KKBFHN O=c1ccc2cnc3ccc(-c4csc5ccccc54)cc3c2n1-c1ccc(N2CCNCC2)c(C(F)(F)F)c1 ZINC000064539003 562707466 /nfs/dbraw/zinc/70/74/66/562707466.db2.gz MGJVZCAYWBYBPF-UHFFFAOYSA-N 0 3 556.613 6.849 1 5 KKBFHN O=c1c2ccc(OCCCCCCCNc3c4ccccc4nc4c3CCCC4)cc2oc2ncccc12 ZINC000072113797 562722485 /nfs/dbraw/zinc/72/24/85/562722485.db2.gz BFOOQYHXKGWIBI-UHFFFAOYSA-N 0 3 507.634 7.210 1 5 KKBFHN COc1ccc(CNCCCOc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC ZINC000080490975 562738826 /nfs/dbraw/zinc/73/88/26/562738826.db2.gz QSITWGOZFMMEGH-UHFFFAOYSA-N 0 3 537.616 5.510 1 5 KKBFHN COc1ccc2[nH]c3c(c2c1)c(C)c1c(NCCCN(C)CCCNc2ccc([N+](=O)[O-])c4[nH]c5ccccc5c(=O)c24)nccc1c3C ZINC000082181737 562741922 /nfs/dbraw/zinc/74/19/22/562741922.db2.gz LFFKRZHEMULXRM-UHFFFAOYSA-N 0 3 657.775 7.634 1 5 KKBFHN CSCC[C@@H](N)C(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(=O)c1ccccc1 ZINC000084732711 562751852 /nfs/dbraw/zinc/75/18/52/562751852.db2.gz SNWZKDXHMGQTCJ-CPAAIMDTSA-N 0 3 584.654 5.757 1 5 KKBFHN Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cc([N+](=O)[O-])c(N2CCNCC2)cc1Cl ZINC000095584159 562773160 /nfs/dbraw/zinc/77/31/60/562773160.db2.gz MTSCMBHUKFZIDO-UHFFFAOYSA-N 0 3 508.003 5.495 1 5 KKBFHN O=[N+]([O-])c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)n2CCCCCCCCNc2c3ccccc3nc3c2CCCC3)cc1 ZINC000095587847 562774466 /nfs/dbraw/zinc/77/44/66/562774466.db2.gz LPNIWAZQMCVPCX-UHFFFAOYSA-N 0 3 649.839 10.672 1 5 KKBFHN O=c1c2ccccc2c2c1c(-c1ccccc1)c1c(=O)n(CCCCN3CCN(CCc4ccccc4C(F)(F)F)CC3)c(=O)c1c2-c1ccccc1 ZINC000096929810 562803154 /nfs/dbraw/zinc/80/31/54/562803154.db2.gz JZFZKVURTUGTJD-UHFFFAOYSA-N 0 3 713.800 7.897 1 5 KKBFHN COc1cc2c(cc1OC)CN(CCCOc1ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc1)CC2 ZINC000102331983 562813190 /nfs/dbraw/zinc/81/31/90/562813190.db2.gz ZOTIYZJFSIBQJB-UHFFFAOYSA-N 0 3 563.654 5.778 1 5 KKBFHN CN(CCOc1ccc(NC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)cc1)Cc1ccc(C(F)(F)F)cc1 ZINC000137238380 562831399 /nfs/dbraw/zinc/83/13/99/562831399.db2.gz KONZDKATYIKJPD-UHFFFAOYSA-N 0 3 545.561 6.463 1 5 KKBFHN CC[C@H]1c2cc3[nH]c4c(c3C)c(=O)c(C(=O)OC)c4c3nc(cc4[nH+]c(cc([nH]2)[C@@H]1C)c(=C(C)[O-])c4C)[C@@H](C)[C@@H]3CCC(=O)OC ZINC000150600387 562847143 /nfs/dbraw/zinc/84/71/43/562847143.db2.gz IPYJFZCXFJSRIC-GPRYNTFPSA-N 0 3 624.738 6.725 1 5 KKBFHN C[NH+]1CCC(Nc2ccc(S(=O)(=O)[N-]C(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CCCCC5)CC4)cc3Oc3ccccc3Cl)cc2[N+](=O)[O-])CC1 ZINC000165164942 562849852 /nfs/dbraw/zinc/84/98/52/562849852.db2.gz SSVWKBPOQJTKBD-UHFFFAOYSA-N 0 3 847.866 8.859 1 5 KKBFHN Cc1nc2cc(Oc3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc3C(=O)[N-]S(=O)(=O)c3ccc(NCCC[NH+](C)C)c([N+](=O)[O-])c3)ccc2s1 ZINC000165404900 562850230 /nfs/dbraw/zinc/85/02/30/562850230.db2.gz LSPOWQOAYFHOPH-UHFFFAOYSA-N 0 3 854.455 8.430 1 5 KKBFHN COc1cc2c(cc1OCCCN1CCN(C)CC1)nccc2Oc1ccc(NC(=O)c2nn(-c3ccc([N+](=O)[O-])cc3)c(=O)c3ccccc32)cc1F ZINC000299838491 562887852 /nfs/dbraw/zinc/88/78/52/562887852.db2.gz MUBFDABFGFIZBC-UHFFFAOYSA-N 0 3 733.757 6.051 1 5 KKBFHN CC1(C)CCc2c(nc3ccc([N+](=O)[O-])cc3c2NCCCCCCNc2c3cc([N+](=O)[O-])ccc3nc3c2CCC(C)(C)C3)C1 ZINC000653913884 562917735 /nfs/dbraw/zinc/91/77/35/562917735.db2.gz NWHVISHKJDZAHR-UHFFFAOYSA-N 0 3 624.786 7.557 1 5 KKBFHN CN(CCCNc1ccc2ncn3c2c1c(=O)c1ccccc13)CCCNc1ccc2ncn3c2c1c(=O)c1ccccc13 ZINC000003939079 561689021 /nfs/dbraw/zinc/68/90/21/561689021.db2.gz WAZBTRIRFDKNMU-UHFFFAOYSA-N 0 3 581.680 5.427 1 5 KKBFHN CN(CCCNc1ccc2ncn3c2c1c(=O)c1ccccc13)CCCNc1ccc2ncn3c2c1c(=O)c1cc(C(C)(C)C)ccc13 ZINC000003939086 561689037 /nfs/dbraw/zinc/68/90/37/561689037.db2.gz NJFUOLPZUTWQFL-UHFFFAOYSA-N 0 3 637.788 6.724 1 5 KKBFHN CCCCNC(=O)Oc1cccc(CN(CC)CCCOc2ccc3c(c2)oc2ccccc2c3=O)c1 ZINC000013781336 561729429 /nfs/dbraw/zinc/72/94/29/561729429.db2.gz HHXUHEFFENDWNS-UHFFFAOYSA-N 0 3 502.611 6.126 1 5 KKBFHN Cc1c2c(cc3c1ccnc3C(=O)NCCN(C)C)c1cc(OC(=O)NCCCC(=O)OCc3ccccc3)ccc1n2C ZINC000026279717 561778828 /nfs/dbraw/zinc/77/88/28/561778828.db2.gz VEJAUMJFXDPWFN-UHFFFAOYSA-N 0 3 595.700 5.092 1 5 KKBFHN COc1ccc(CN(C)CCCOc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC ZINC000026498008 561794705 /nfs/dbraw/zinc/79/47/05/561794705.db2.gz OBCREAQUUKLQDV-UHFFFAOYSA-N 0 3 551.643 5.852 1 5 KKBFHN N=C(N)Nc1ccc(NC(=O)Nc2ccc(Nc3c4ccccc4nc4cc([N+](=O)[O-])ccc43)cc2)cc1 ZINC000026841010 561825820 /nfs/dbraw/zinc/82/58/20/561825820.db2.gz INCJQYDDUZDVIR-UHFFFAOYSA-N 0 3 506.526 5.411 1 5 KKBFHN O=C(CCCN1CCC2(CC1)C(=O)N(CCc1ccc(Nc3ccc([N+](=O)[O-])c4nonc43)cc1)CN2c1ccccc1)c1ccc(F)cc1 ZINC000026961359 561829662 /nfs/dbraw/zinc/82/96/62/561829662.db2.gz AYDICYGRWUFLHA-UHFFFAOYSA-N 0 3 677.737 6.360 1 5 KKBFHN CN1CCN(C[C@H](O)COc2ccc(C(c3ccc(OC[C@@H](O)CN4CCN(C)CC4)cc3)c3cc4ccccc4c4ccccc43)cc2)CC1 ZINC000028530095 561934652 /nfs/dbraw/zinc/93/46/52/561934652.db2.gz UKMGJYUOWHBOTN-ZPGRZCPFSA-N 0 3 688.913 5.147 1 5 KKBFHN COc1ccc([C@@H](c2ccc(OCCN3CCCCC3)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028709340 561950619 /nfs/dbraw/zinc/95/06/19/561950619.db2.gz DLBLNSNJKLOGKW-DHUJRADRSA-N 0 3 501.670 8.047 1 5 KKBFHN Cc1cccc2nc3cccc(C(=O)NCCCCN4CCN(CCCCNC(=O)c5cccc6nc7cccc(C)c7nc65)CC4)c3nc12 ZINC000029207833 562005388 /nfs/dbraw/zinc/00/53/88/562005388.db2.gz BLJDSTMKMJSVJU-UHFFFAOYSA-N 0 3 668.846 5.834 1 5 KKBFHN COc1cccc2c(-c3ccc4c(c3OCc3ccc([N+](=O)[O-])cc3)[C@@H](C)N[C@H](C)C4)c(C)cc(OC)c12 ZINC000038972426 562072530 /nfs/dbraw/zinc/07/25/30/562072530.db2.gz XFNODTTZVPTIHU-WOJBJXKFSA-N 0 3 512.606 6.915 1 5 KKBFHN COc1ccc(CN(C)CCOc2ccc(NC(=O)c3cccc4c(=O)c5cc(SC)ccc5[nH]c34)cc2)cc1OC ZINC000049711054 562671932 /nfs/dbraw/zinc/67/19/32/562671932.db2.gz VCSLXQZJQUMVQP-UHFFFAOYSA-N 0 3 583.710 6.184 1 5 KKBFHN Cc1ncc([N+](=O)[O-])n1CCOC(=O)CCN(C)CC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1 ZINC000049777214 562679799 /nfs/dbraw/zinc/67/97/99/562679799.db2.gz ORMLISATSQTVIM-QHCPKHFHSA-N 0 3 534.535 5.194 1 5 KKBFHN COc1ccc(CCN(C)CCOc2ccc(NC(=O)c3cc(SC)cc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC ZINC000049777484 562680116 /nfs/dbraw/zinc/68/01/16/562680116.db2.gz GCHGWNGCLDANFD-UHFFFAOYSA-N 0 3 597.737 6.226 1 5 KKBFHN O=C(c1ccc(F)cc1)N(C[C@H]1CCC[C@H](N(Cc2cccc([N+](=O)[O-])c2)C(=O)C(Cl)(Cl)Cl)C1)c1cccc(OCCN2CCCC2)c1 ZINC000049778172 562681026 /nfs/dbraw/zinc/68/10/26/562681026.db2.gz BDLIUAXYTCOMLC-SVEHJYQDSA-N 0 3 720.069 7.813 1 5 KKBFHN CCNc1cc([C@@H]2C([N+](=O)[O-])[C@H](c3ccccc3Br)CCN2Cc2cccnc2)ccc1O ZINC000053006773 562696059 /nfs/dbraw/zinc/69/60/59/562696059.db2.gz FALCCXCXZLBQKI-AMDXRBSFSA-N 0 3 511.420 5.358 1 5 KKBFHN CN1CCC(NC(=O)c2ccc(-c3ccc(-n4c(=O)ccc5cnc6ccc(-c7cnc(N)nc7)cc6c54)cc3C(F)(F)F)cc2)CC1 ZINC000072176205 562731576 /nfs/dbraw/zinc/73/15/76/562731576.db2.gz FXCWWJRLKBHALN-UHFFFAOYSA-N 0 3 649.677 6.088 1 5 KKBFHN C[NH+](C)CCCNc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2Oc2ccc(Cl)cc2)cc1[N+](=O)[O-] ZINC000165205622 562849861 /nfs/dbraw/zinc/84/98/61/562849861.db2.gz YEIWAVAEKOVCIJ-UHFFFAOYSA-N 0 3 817.796 8.165 1 5 KKBFHN COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)[N+](C)([O-])CC3 ZINC000070455472 565120458 /nfs/dbraw/zinc/12/04/58/565120458.db2.gz OPXQVWKPFYXUQZ-NGYPEZQGSA-N 0 3 638.761 7.175 1 5 biogenic,in-vitro KKBFHN COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc4c(=O)c5cccc(F)c5[nH]c34)cc1)CC2 ZINC000026499095 561795065 /nfs/dbraw/zinc/79/50/65/561795065.db2.gz KHDBCPCFSRZFPT-UHFFFAOYSA-N 0 3 551.618 5.691 1 5 KKBFHN COc1ccc(CN(C)CCCSc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC ZINC000026475992 561791058 /nfs/dbraw/zinc/79/10/58/561791058.db2.gz OLEFMMCBNLBWBA-UHFFFAOYSA-N 0 3 567.711 6.565 1 5 KKBFHN CCc1c(C)c2cc3nc(c4cc(=O)c5c(C)c(cc6[nH]c(cc1[nH]2)[C@@](C)(O)[C@]6(O)CC)[nH]c5-4)[C@@H](CCC(=O)OC)[C@@H]3C ZINC000027555157 561869361 /nfs/dbraw/zinc/86/93/61/561869361.db2.gz DOMLCZVYYBMIJC-QTAKBJDXSA-N 0 3 584.717 5.579 1 5 KKBFHN Cc1ccc([C@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1 ZINC000027760409 561883951 /nfs/dbraw/zinc/88/39/51/561883951.db2.gz PFHXISHALSDKPN-JWQCQUIFSA-N 0 3 574.486 6.177 1 5 KKBFHN COc1ccc(CN(C)CCCCCCCOc2ccc3c(c2)oc2ccccc2c3=O)c(OC)c1OC ZINC000028641085 561943056 /nfs/dbraw/zinc/94/30/56/561943056.db2.gz REWCJCPIBSBYNB-UHFFFAOYSA-N 0 3 519.638 6.433 1 5 KKBFHN NC(=O)C[C@@H](NC(=O)Cc1cccc2ccccc21)c1ccc(NC2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000038146271 562065223 /nfs/dbraw/zinc/06/52/23/562065223.db2.gz ALWPGNDKYUUUPB-SSEXGKCCSA-N 0 3 565.674 5.100 3 5 KKBFHN Cc1ncc([N+](=O)[O-])n1CCOC(=O)CCN(C)CC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1 ZINC000049777215 562679795 /nfs/dbraw/zinc/67/97/95/562679795.db2.gz ORMLISATSQTVIM-HSZRJFAPSA-N 0 3 534.535 5.194 1 5 KKBFHN O=C(c1ccc(F)cc1)N(C[C@@H]1CCC[C@@H](N(Cc2cccc([N+](=O)[O-])c2)C(=O)C(Cl)(Cl)Cl)C1)c1cccc(OCCN2CCCC2)c1 ZINC000049778173 562681055 /nfs/dbraw/zinc/68/10/55/562681055.db2.gz BDLIUAXYTCOMLC-VAVYLYDRSA-N 0 3 720.069 7.813 1 5 KKBFHN COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NCc1ccccc1[N+](=O)[O-])CC2 ZINC000052969519 562696018 /nfs/dbraw/zinc/69/60/18/562696018.db2.gz LQTSLJRIWRBARN-FQEVSTJZSA-N 0 3 508.596 5.147 1 5 KKBFHN O=C(CCCNCc1ccc([N+](=O)[O-])cc1)N1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000058651342 562701311 /nfs/dbraw/zinc/70/13/11/562701311.db2.gz UTEWLKNOTSCUIW-NDEPHWFRSA-N 0 3 507.034 5.052 1 5 KKBFHN COc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3c2)cc1 ZINC000064548639 562707894 /nfs/dbraw/zinc/70/78/94/562707894.db2.gz GSNKTFWNKCQVKN-UHFFFAOYSA-N 0 3 530.550 5.643 1 5 KKBFHN Cc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccc(N)nc5)cc4c32)ccc1-c1ccc(C(=O)NC2CCN(C)CC2)cc1 ZINC000072173497 562730986 /nfs/dbraw/zinc/73/09/86/562730986.db2.gz DGZPYPBUJVSRMZ-UHFFFAOYSA-N 0 3 594.719 5.983 1 5 KKBFHN C[C@@H]1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2CN(Cc2ccc([N+](=O)[O-])cc2)[C@H]1c1cn(Cc2ccccc2)c2ccc(F)cc12 ZINC000095568885 562766999 /nfs/dbraw/zinc/76/69/99/562766999.db2.gz HRLHOXFUNVQKMN-ZFVSXBJNSA-N 0 3 523.652 7.592 3 5 KKBFHN COc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(Cl)cc3)c-2c/c1=N\C1CCOCC1 ZINC000095572241 562769406 /nfs/dbraw/zinc/76/94/06/562769406.db2.gz MWSBCWJUWULOBK-WGPBWIAQSA-N 0 3 512.013 6.011 1 5 KKBFHN COc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(Br)cc3)c-2c/c1=N\C1CCOCC1 ZINC000095573879 562769775 /nfs/dbraw/zinc/76/97/75/562769775.db2.gz JZXZMUSHVCGDFL-WGPBWIAQSA-N 0 3 556.464 6.120 1 5 KKBFHN c1ccc(CN2CCN(Cc3ccc4nc5ccc(CN6CCN(Cc7ccccc7)CC6)cc5nc4c3)CC2)cc1 ZINC000137267800 562831392 /nfs/dbraw/zinc/83/13/92/562831392.db2.gz SBYIVAHBYYOEJP-UHFFFAOYSA-N 0 3 556.758 5.419 1 5 KKBFHN C[NH+]1CCC(Nc2ccc(C(=O)[N-]S(=O)(=O)c3ccc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)cc3Oc3cc(Cl)cc(Cl)c3)cc2[N+](=O)[O-])CC1 ZINC000165381668 562850175 /nfs/dbraw/zinc/85/01/75/562850175.db2.gz ILNYINUQUMGPMS-UHFFFAOYSA-N 0 3 864.252 8.961 1 5 KKBFHN COc1cccc(-c2cc(C(=O)Nc3ccc(-c4ccc(OC5CCN(C)CC5)c([N+](=O)[O-])c4)cc3)ccc2OC)c1 ZINC000299837417 562887462 /nfs/dbraw/zinc/88/74/62/562887462.db2.gz OLAOAXGRUHEUHI-UHFFFAOYSA-N 0 3 567.642 6.671 1 5 KKBFHN CN(C)CCOc1ccc(C(=O)[C@@H]2[C@H](c3ccccc3)[C@@H](c3ccccc3)N[C@@]23C(=O)Nc2ccc([N+](=O)[O-])cc23)cc1 ZINC000299868121 562895017 /nfs/dbraw/zinc/89/50/17/562895017.db2.gz QXCGEAKTAPVTEY-JIAKNCRUSA-N 0 3 576.653 5.310 1 5 KKBFHN CN1CCC[C@@H]1CCNC(=O)c1cn2c3cc4ccccc4cc3oc3c(N4CC[C@@H](c5cnccn5)C4)c(F)cc(c1=O)c32 ZINC000006717126 561702927 /nfs/dbraw/zinc/70/29/27/561702927.db2.gz WOQIDNWTQOYDLF-DNQXCXABSA-N 0 3 604.686 5.489 1 5 in-man KKBFHN CN(CCOc1ccc(NC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)cc1)Cc1ccc2c(c1)OCO2 ZINC000013603147 561721566 /nfs/dbraw/zinc/72/15/66/561721566.db2.gz QXXQOLMLJMLKRO-UHFFFAOYSA-N 0 3 521.573 5.173 1 5 KKBFHN COc1ccc(CN(C)C/C=C/c2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC ZINC000026475983 561791080 /nfs/dbraw/zinc/79/10/80/561791080.db2.gz LIRWNIZIPHFWFL-BQYQJAHWSA-N 0 3 533.628 6.096 1 5 KKBFHN COc1ccc(CN(C)CCOc2ccc(NC(=O)c3cccc4c(=O)c5cccc(OC)c5[nH]c34)c(C)c2)cc1OC ZINC000026489240 561793088 /nfs/dbraw/zinc/79/30/88/561793088.db2.gz PLOWSAWIMLWJTL-UHFFFAOYSA-N 0 3 581.669 5.779 1 5 KKBFHN CC1=NC(=S)N(C(=O)OC2CCN(Cc3ccccc3)CC2)[C@@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OC(C)C ZINC000026971782 561830476 /nfs/dbraw/zinc/83/04/76/561830476.db2.gz IWGHTZDQBSGKMP-IUKMQXEJSA-N 0 3 552.653 5.693 1 5 KKBFHN CCN(CC)CCN1c2cc3cc(OC)c(OCc4ccccc4)c(OC)c3c3cc(OC)cc(c23)C1=O ZINC000027107677 561840560 /nfs/dbraw/zinc/84/05/60/561840560.db2.gz ONGRVKJEDRBQSJ-UHFFFAOYSA-N 0 3 514.622 5.900 1 5 KKBFHN O=[N+]([O-])c1ccc(CN(CCCN2CCN(CCCNc3ccnc4cc(Cl)ccc43)CC2)Cc2ccc([N+](=O)[O-])cc2)cc1 ZINC000027639630 561875121 /nfs/dbraw/zinc/87/51/21/561875121.db2.gz HBWLGXCUQGWCGR-UHFFFAOYSA-N 0 3 632.165 6.217 1 5 KKBFHN COc1cc(/C=C/C(=O)OCCCN2CCN(CCCOC(=O)c3c4ccccc4cc4ccccc43)CC2)cc(OC)c1OC ZINC000028637377 561941746 /nfs/dbraw/zinc/94/17/46/561941746.db2.gz CPMOVGABMAZLFO-CCEZHUSRSA-N 0 3 626.750 5.830 1 5 KKBFHN COc1ccc(CN(C)Cc2ccc(NC(=O)c3cccc4c(=O)c5cccc(C)c5[nH]c34)cc2)cc1OC ZINC000045334478 562661276 /nfs/dbraw/zinc/66/12/76/562661276.db2.gz DIRXAXCKEASBFZ-UHFFFAOYSA-N 0 3 521.617 5.891 1 5 KKBFHN CS(=O)(=O)Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3c2)cc1 ZINC000064539490 562707572 /nfs/dbraw/zinc/70/75/72/562707572.db2.gz LETHISNIFGITRE-UHFFFAOYSA-N 0 3 593.631 5.006 1 5 KKBFHN COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc([N+](=O)[O-])c4c(=O)c5cccc(OC)c5[nH]c34)cc1)CC2 ZINC000071318462 562718510 /nfs/dbraw/zinc/71/85/10/562718510.db2.gz HZYNNUAOHOLDPY-UHFFFAOYSA-N 0 3 608.651 5.468 1 5 KKBFHN CCOC(=O)c1cccc(C2=C(CNC(=O)c3ccc([N+](=O)[O-])cc3)[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1 ZINC000072134877 562727406 /nfs/dbraw/zinc/72/74/06/562727406.db2.gz JUFCVMHLRXGNAB-LITSAYRRSA-N 0 3 525.605 5.392 3 5 KKBFHN Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)[N-]C4(C(=O)N5CC[N+]6(CCCC6)CC5)CCOCC4)c3Cl)c2n1 ZINC000082178762 562741792 /nfs/dbraw/zinc/74/17/92/562741792.db2.gz DUIOXJFRENCWMX-UHFFFAOYSA-N 0 3 662.660 5.018 1 5 KKBFHN CN1CCN(CCC(=O)Nc2cc(Br)ccc2Sc2cccc(NC(=O)CCCCCC(=O)Nc3cccc(Sc4ccccc4[N+](=O)[O-])c3)c2)CC1 ZINC000095606281 562781984 /nfs/dbraw/zinc/78/19/84/562781984.db2.gz BEUUFEHYIXAHOU-UHFFFAOYSA-N 0 3 819.848 8.763 1 5 KKBFHN CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NC/C=C/c3ccc([N+](=O)[O-])cc3)C(=O)O[C@@]21C ZINC000095614672 562786808 /nfs/dbraw/zinc/78/68/08/562786808.db2.gz IRAYNMFSEFYIJR-OTJHZOFDSA-N 0 3 772.937 5.058 1 5 KKBFHN O=c1c2ccccc2c2c1c(-c1ccccc1)c1c(=O)n(CCCCN3CCN(c4ccccc4)CC3)c(=O)c1c2-c1ccccc1 ZINC000096929808 562803117 /nfs/dbraw/zinc/80/31/17/562803117.db2.gz HJVQULBMLWUABJ-UHFFFAOYSA-N 0 3 617.749 6.840 1 5 KKBFHN CCN(CC)CCNc1ccc(CNS(=O)(=O)c2ccc(Cl)cc2)c2sc3ccccc3c(=O)c12 ZINC000100890883 562808467 /nfs/dbraw/zinc/80/84/67/562808467.db2.gz QZGLIYCNVQCJFM-UHFFFAOYSA-N 0 3 530.115 5.300 1 5 KKBFHN CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@H]1CCCN(Cc2ccccc2[N+](=O)[O-])C1 ZINC000148631256 562841553 /nfs/dbraw/zinc/84/15/53/562841553.db2.gz QUWJIOIQPOEQCW-QFIPXVFZSA-N 0 3 516.038 5.306 1 5 KKBFHN Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)[N-]C4(C(=O)N5CCN(C(=O)CCCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1 ZINC000095550009 717138724 /nfs/dbraw/zinc/13/87/24/717138724.db2.gz BISYOBNUAXREHS-UHFFFAOYSA-N 0 3 749.782 5.112 1 5 KKBFHN Cc1c2c(cc3c1ccnc3C(=O)NCCN(C)C)c1cc(OC(=O)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)OCc3ccccc3)ccc1n2C ZINC000026282819 561779248 /nfs/dbraw/zinc/77/92/48/561779248.db2.gz XZDOWMANWOXODG-WJOKGBTCSA-N 0 3 695.817 5.802 1 5 KKBFHN COc1ccc(CCN(C)CCOc2ccc(NC(=O)c3cccc4c(Cl)c5ccccc5nc34)cc2)cc1OC ZINC000026481216 561791769 /nfs/dbraw/zinc/79/17/69/561791769.db2.gz AJLYPSMFMUMDLW-UHFFFAOYSA-N 0 3 570.089 6.864 1 5 KKBFHN CCCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000026501403 561795590 /nfs/dbraw/zinc/79/55/90/561795590.db2.gz MHXBCXIPENANJY-GDLZYMKVSA-N 0 3 622.788 5.902 1 5 KKBFHN CN(CCCNC(=O)c1cc(Cl)c2c(c1)[nH]c1ccccc1c2=O)CCCNC(=O)c1ccc(Cl)c2c(=O)c3ccccc3[nH]c12 ZINC000026840676 561825699 /nfs/dbraw/zinc/82/56/99/561825699.db2.gz XQEOVRAOJYGPKK-UHFFFAOYSA-N 0 3 656.570 5.855 1 5 KKBFHN COc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@H]2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000027739309 561882357 /nfs/dbraw/zinc/88/23/57/561882357.db2.gz UWLSILDTXDORJS-DQEYMECFSA-N 0 3 556.040 5.224 1 5 KKBFHN COc1ccc([C@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000027742414 561882692 /nfs/dbraw/zinc/88/26/92/561882692.db2.gz OUOHRLUFFWPQAV-JWQCQUIFSA-N 0 3 590.485 5.877 1 5 KKBFHN CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3cccc([N+](=O)[O-])c3)C3CCN(Cc4ccccc4)CC3)cc21 ZINC000028237696 561910036 /nfs/dbraw/zinc/91/00/36/561910036.db2.gz TWLQCKRQGUDZJI-JLHYYAGUSA-N 0 3 524.621 5.215 1 5 KKBFHN CN(C[C@H](CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000028370552 561918315 /nfs/dbraw/zinc/91/83/15/561918315.db2.gz WNCSGJGYRJVQLT-QHCPKHFHSA-N 0 3 556.490 6.131 1 5 KKBFHN CN(C[C@H](CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1[N+](=O)[O-] ZINC000028388776 561921812 /nfs/dbraw/zinc/92/18/12/561921812.db2.gz GTDGHBDJSRQUCE-QFIPXVFZSA-N 0 3 556.490 6.131 1 5 KKBFHN CC[C@H](C)[C@H](N)C(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(=O)c1ccccc1 ZINC000028637568 561941732 /nfs/dbraw/zinc/94/17/32/561941732.db2.gz RPSNARROMMYAMJ-IEDRKYOTSA-N 0 3 566.614 6.050 1 5 KKBFHN COc1ccc(CN(C)CCCOc2ccc(NC(=O)c3cccc4c(=O)c5cccc(F)c5[nH]c34)cc2)cc1OC ZINC000049918197 562694601 /nfs/dbraw/zinc/69/46/01/562694601.db2.gz PDRZEJQPKYJNPH-UHFFFAOYSA-N 0 3 569.633 5.991 1 5 KKBFHN O=c1ccc2cnc3ccc(-c4ccc5ccccc5c4)cc3c2n1-c1ccc(N2CCNCC2)c(C(F)(F)F)c1 ZINC000064539481 562707589 /nfs/dbraw/zinc/70/75/89/562707589.db2.gz XEHKSPDBEPTVLK-UHFFFAOYSA-N 0 3 550.584 6.788 1 5 KKBFHN O=c1ccc2cnc3ccc(-c4cccc5c4Sc4ccccc4S5)cc3c2n1-c1ccc(N2CCNCC2)c(C(F)(F)F)c1 ZINC000072148894 562729920 /nfs/dbraw/zinc/72/99/20/562729920.db2.gz JZFAHOPNLLCUIN-UHFFFAOYSA-N 0 3 638.740 8.250 1 5 KKBFHN Cc1cc(-n2c(=O)ccc3cnc4ccc(-c5cnn(C)c5)cc4c32)ccc1-c1ccc(C(=O)NC2CCN(C)CC2)cc1 ZINC000072176105 562731478 /nfs/dbraw/zinc/73/14/78/562731478.db2.gz LHQLXWLOIGQADE-UHFFFAOYSA-N 0 3 582.708 5.739 1 5 KKBFHN Cc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(C(F)(F)F)cc3)c-2c/c1=N\C1CCOCC1 ZINC000095575893 562770503 /nfs/dbraw/zinc/77/05/03/562770503.db2.gz ZQWXRRIZXZRHJH-MDAYZVFASA-N 0 3 529.566 6.676 1 5 KKBFHN CCN(CC)CCNc1ccc(COC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c2sc3ccccc3c(=O)c12 ZINC000101278249 562810176 /nfs/dbraw/zinc/81/01/76/562810176.db2.gz WSNOAACZSNSUKY-UHFFFAOYSA-N 0 3 550.593 5.342 1 5 KKBFHN O=[N+]([O-])c1cccc2c1nc1c(c2NCCCCCCCCNc2c3ccccc3nc3c2CCCC3)CCCC1 ZINC000103228733 562818038 /nfs/dbraw/zinc/81/80/38/562818038.db2.gz DMTOWVUOHDLGGK-UHFFFAOYSA-N 0 3 551.735 8.313 1 5 KKBFHN COc1ccc2[nH]c3c(c2c1)c(C)c1c(ccnc1NCCCN(C)CCCNc1ccc2nnn4c2c1c(=O)c1ccccc14)c3C ZINC000150630458 562848942 /nfs/dbraw/zinc/84/89/42/562848942.db2.gz CHAAUOYAMXYTLU-UHFFFAOYSA-N 0 3 638.776 6.878 1 5 KKBFHN Cc1ccc(S(=O)(=O)n2nc(N3CCN(CCCCCOc4c(Br)cc(Br)cc4Oc4ccc(Br)cc4Br)CC3)c3cc([N+](=O)[O-])ccc32)cc1 ZINC000150637936 562848977 /nfs/dbraw/zinc/84/89/77/562848977.db2.gz AHTVNNOIXFIZQH-UHFFFAOYSA-N 0 3 971.361 9.704 1 5 KKBFHN C[N@@H+]1CC[C@H](Nc2ccc(S(=O)(=O)[N-]C(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc(Cl)c3)cc2[N+](=O)[O-])C1 ZINC000164456883 562849630 /nfs/dbraw/zinc/84/96/30/562849630.db2.gz PJEZHRAQILPAFD-XIFFEERXSA-N 0 3 847.866 8.715 1 5 KKBFHN C[N@H+]1CC[C@H](Nc2ccc(S(=O)(=O)[N-]C(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc(Cl)c3)cc2[N+](=O)[O-])C1 ZINC000164456883 562849631 /nfs/dbraw/zinc/84/96/31/562849631.db2.gz PJEZHRAQILPAFD-XIFFEERXSA-N 0 3 847.866 8.715 1 5 KKBFHN C[NH+]1CCC(Nc2ccc(S(=O)(=O)[N-]C(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Nc3ccccc3Cl)cc2[N+](=O)[O-])CC1 ZINC000165217181 562849889 /nfs/dbraw/zinc/84/98/89/562849889.db2.gz RZUZSCVQPYWUGI-UHFFFAOYSA-N 0 3 860.909 9.056 1 5 KKBFHN CN(C)CCN1CCN(C2=Nc3ccccc3[C@H](CC(=O)NCc3ccc([N+](=O)[O-])cc3)N2c2ccc(-c3ccccc3)cc2)CC1 ZINC000169307074 562853698 /nfs/dbraw/zinc/85/36/98/562853698.db2.gz YAVYWHOJVLHGMF-DHUJRADRSA-N 0 3 631.781 5.696 1 5 KKBFHN O=C(c1ccc(OCCN2CCCCC2)cc1)[C@H]1[C@H](c2ccccc2)[C@@H](c2ccccc2)N[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000299858187 562892376 /nfs/dbraw/zinc/89/23/76/562892376.db2.gz DHRJMWLGOZCTOM-MRUMMDIBSA-N 0 3 616.718 6.234 1 5 KKBFHN O=C(c1ccc(OCCN2CCCCC2)cc1)[C@H]1[C@H](c2ccccc2)[C@@H](c2ccccc2)N[C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000299858188 562892408 /nfs/dbraw/zinc/89/24/08/562892408.db2.gz DHRJMWLGOZCTOM-OJWOXQGASA-N 0 3 616.718 6.234 1 5 KKBFHN CN(C)CCOc1ccc(C(=O)[C@@H]2[C@H](c3ccccc3)[C@@H](c3ccccc3)N[C@]23C(=O)Nc2ccc([N+](=O)[O-])cc23)cc1 ZINC000299868123 562894999 /nfs/dbraw/zinc/89/49/99/562894999.db2.gz QXCGEAKTAPVTEY-YIRKGERQSA-N 0 3 576.653 5.310 1 5 KKBFHN Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)[N-]C4(C(=O)N5CCN(C(=O)CCCCCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1 ZINC000095549898 717138750 /nfs/dbraw/zinc/13/87/50/717138750.db2.gz WLMGPHQRKOKRSV-UHFFFAOYSA-N 0 3 777.836 5.892 1 5 KKBFHN O=C(c1ccc(F)cc1)N(C[C@@H]1CCC[C@H](N(Cc2cccc([N+](=O)[O-])c2)C(=O)C(Cl)(Cl)Cl)C1)c1cccc(OCCN2CCCC2)c1 ZINC000003964945 561691463 /nfs/dbraw/zinc/69/14/63/561691463.db2.gz BDLIUAXYTCOMLC-IRPSRAIASA-N 0 3 720.069 7.813 1 5 KKBFHN COc1ccc(CN(C)Cc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC ZINC000013603179 561721646 /nfs/dbraw/zinc/72/16/46/561721646.db2.gz CDIOUAPPWVXPJV-UHFFFAOYSA-N 0 3 507.590 5.995 1 5 KKBFHN CCCCNC(=O)Oc1cccc(CN(CCCOc2ccc3c(c2)oc2ccccc2c3=O)C(C)C)c1 ZINC000013781340 561729496 /nfs/dbraw/zinc/72/94/96/561729496.db2.gz DEJGKDQNTHLAEV-UHFFFAOYSA-N 0 3 516.638 6.514 1 5 KKBFHN COc1ccc(CN(C)C/C=C/Cc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC ZINC000026475976 561791039 /nfs/dbraw/zinc/79/10/39/561791039.db2.gz MRMTUZGXPMQFHW-VOTSOKGWSA-N 0 3 547.655 6.182 1 5 KKBFHN CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2[N+](=O)[O-])N(C(=O)OCCN(CCc2ccccc2)Cc2ccccc2)C(C)=N1 ZINC000026487540 561792615 /nfs/dbraw/zinc/79/26/15/561792615.db2.gz NSRRLYRYZDGRGY-JGCGQSQUSA-N 0 3 598.700 6.477 1 5 KKBFHN COc1ccc(CN(C)CCCOc2ccc(NC(=O)c3cccc4c(=O)c5cccc(F)c5[nH]c34)c(OC)c2)cc1OC ZINC000026490374 561793152 /nfs/dbraw/zinc/79/31/52/561793152.db2.gz ZCWJIRCDTQUXJH-UHFFFAOYSA-N 0 3 599.659 5.999 1 5 KKBFHN COC(=O)C1=C(C)NC(C)=C(C(=O)NCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000026642055 561806693 /nfs/dbraw/zinc/80/66/93/561806693.db2.gz YQTAOHSPORUWMC-OWTDGCFZSA-N 0 3 594.712 6.041 1 5 KKBFHN CC1=NC(=S)N(C(=O)OC2CCN(Cc3ccccc3)CC2)[C@H](c2ccccc2[N+](=O)[O-])C1C(=O)OC(C)C ZINC000026969351 561830295 /nfs/dbraw/zinc/83/02/95/561830295.db2.gz ARGBVTGOTDHPIJ-NPJIAGGLSA-N 0 3 552.653 5.693 1 5 KKBFHN CC1=NC(=S)N(C(=O)OC2CCN(Cc3ccccc3)CC2)[C@@H](c2ccccc2[N+](=O)[O-])C1C(=O)OC(C)C ZINC000026969359 561830328 /nfs/dbraw/zinc/83/03/28/561830328.db2.gz ARGBVTGOTDHPIJ-IUKMQXEJSA-N 0 3 552.653 5.693 1 5 KKBFHN COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc([N+](=O)[O-])cc3NC(=O)c3cnc4ccccc4c3)cc1)CC2 ZINC000027658002 561878294 /nfs/dbraw/zinc/87/82/94/561878294.db2.gz YFJYEVREPDGYRF-UHFFFAOYSA-N 0 3 631.689 6.266 1 5 KKBFHN Cc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@H]2OC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1 ZINC000027760417 561883922 /nfs/dbraw/zinc/88/39/22/561883922.db2.gz PFHXISHALSDKPN-DQEYMECFSA-N 0 3 574.486 6.177 1 5 KKBFHN COc1ccc([C@@H](c2ccc(OC[C@@H](O)CN3CCCCC3)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028529609 561934304 /nfs/dbraw/zinc/93/43/04/561934304.db2.gz PFTOPROBKUKIKJ-IVUOSGLUSA-N 0 3 531.696 7.407 1 5 KKBFHN COc1ccc([C@@H](c2ccc(OC[C@H](O)CN3CCCCC3)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028529613 561934336 /nfs/dbraw/zinc/93/43/36/561934336.db2.gz PFTOPROBKUKIKJ-ZADIWHOSSA-N 0 3 531.696 7.407 1 5 KKBFHN COc1ccc([C@H](c2ccc(OC[C@@H](O)CN3CCCCC3)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028529611 561934362 /nfs/dbraw/zinc/93/43/62/561934362.db2.gz PFTOPROBKUKIKJ-RHBXAEEVSA-N 0 3 531.696 7.407 1 5 KKBFHN COc1ccc([C@@H](c2ccc(OC[C@H](O)CN3CCCC3)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028563059 561935378 /nfs/dbraw/zinc/93/53/78/561935378.db2.gz RDOHASXHDLRQHK-CVYDZTKKSA-N 0 3 517.669 7.017 1 5 KKBFHN CN(C)Cc1ccc(CSCCNc2cc(NCCSCc3ccc(CN(C)C)o3)c([N+](=O)[O-])cc2[N+](=O)[O-])o1 ZINC000036124283 562047506 /nfs/dbraw/zinc/04/75/06/562047506.db2.gz OVYGDFDMZNYEGZ-UHFFFAOYSA-N 0 3 592.744 5.503 1 5 KKBFHN COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc4c(=O)c5cccc(OCCF)c5[nH]c34)cc1)CC2 ZINC000066251845 562714595 /nfs/dbraw/zinc/71/45/95/562714595.db2.gz RKLKIAJAJFYRQO-UHFFFAOYSA-N 0 3 595.671 5.900 1 5 KKBFHN CCc1c(C)c2cc3[nH]c(cc4nc(c5cc(=O)c6c(C)c(cc1[nH]2)[nH]c6-5)[C@@H](CCC(=O)OC)[C@@H]4C)c(C)c3[C@@H](C)OCc1cccc(I)c1 ZINC000095548774 562759442 /nfs/dbraw/zinc/75/94/42/562759442.db2.gz DGLBLWLMXGLLNB-YBZFOXLFSA-N 0 3 782.723 9.542 1 5 KKBFHN C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]c2nnc3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)cnn32)cc1[N+](=O)[O-] ZINC000095584296 562773187 /nfs/dbraw/zinc/77/31/87/562773187.db2.gz YDPYFEODKAREKS-JGCGQSQUSA-N 0 3 827.437 7.000 1 5 KKBFHN O=c1c2ccccc2c2c1c(-c1ccccc1)c1c(=O)n(CCCCN3CCN(c4ccccn4)CC3)c(=O)c1c2-c1ccccc1 ZINC000096929809 562803123 /nfs/dbraw/zinc/80/31/23/562803123.db2.gz HICSSJZLWAJCNM-UHFFFAOYSA-N 0 3 618.737 6.235 1 5 KKBFHN O=c1c2ccccc2c2c1c(-c1ccccc1)c1c(=O)n(CCCCN3CCN(c4ccc(F)cc4)CC3)c(=O)c1c2-c1ccccc1 ZINC000096929812 562803152 /nfs/dbraw/zinc/80/31/52/562803152.db2.gz WCRJPANSYXCMAZ-UHFFFAOYSA-N 0 3 635.739 6.979 1 5 KKBFHN Cn1ccc2c1cccc2Oc1cc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)ccc1C(=O)[N-]S(=O)(=O)c1ccc(NCCC[NH+](C)C)c([N+](=O)[O-])c1 ZINC000165241179 562849926 /nfs/dbraw/zinc/84/99/26/562849926.db2.gz IRXDZEBBPLUJNH-UHFFFAOYSA-N 0 3 836.415 8.004 1 5 KKBFHN CCCCN(CCCC)C[C@H](O)c1cc2cc(Br)ccc2c2cc(S(C)(=O)=O)ccc21 ZINC000169339563 562860404 /nfs/dbraw/zinc/86/04/04/562860404.db2.gz XOBZFVSAYFAUOM-VWLOTQADSA-N 0 3 506.506 6.095 1 5 KKBFHN COc1ccc(CN(C)CCCOc2ccc(NC(=O)c3cccc4c(=O)c5cccc(F)c5[nH]c34)c(C)c2)cc1OC ZINC000026489234 561793074 /nfs/dbraw/zinc/79/30/74/561793074.db2.gz UMJQWLUQLOBZJR-UHFFFAOYSA-N 0 3 583.660 6.299 1 5 KKBFHN CCc1cc(OCCCN(C)Cc2ccc(OC)c(OC)c2)ccc1NC(=O)c1cccc2c(=O)c3cccc(F)c3[nH]c12 ZINC000026491516 561793412 /nfs/dbraw/zinc/79/34/12/561793412.db2.gz HNMZDGKLRKDGFQ-UHFFFAOYSA-N 0 3 597.687 6.553 1 5 KKBFHN CN(CCN(C)CCN1C(=O)c2cccc3cc4ccccc4c(c32)C1=O)CCN1C(=O)c2cccc3cc4ccccc4c(c32)C1=O ZINC000027520429 561863517 /nfs/dbraw/zinc/86/35/17/561863517.db2.gz VFZBASYBHQKISE-UHFFFAOYSA-N 0 3 634.736 6.055 1 5 KKBFHN COc1ccc([C@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@H]2OCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000027738018 561882113 /nfs/dbraw/zinc/88/21/13/561882113.db2.gz KRVHJCNDOOSYMN-IZZNHLLZSA-N 0 3 542.057 5.584 1 5 KKBFHN COc1ccc([C@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000027739300 561882279 /nfs/dbraw/zinc/88/22/79/561882279.db2.gz UWLSILDTXDORJS-JWQCQUIFSA-N 0 3 556.040 5.224 1 5 KKBFHN COc1ccc([C@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@H]2OC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000027742426 561882616 /nfs/dbraw/zinc/88/26/16/561882616.db2.gz OUOHRLUFFWPQAV-LOSJGSFVSA-N 0 3 590.485 5.877 1 5 KKBFHN CN(C[C@H](CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000028362826 561917021 /nfs/dbraw/zinc/91/70/21/561917021.db2.gz SNTXTVGHMZISFV-QHCPKHFHSA-N 0 3 556.490 6.131 1 5 KKBFHN Cc1c(-c2csc(Nc3ccc([N+](=O)[O-])cc3)n2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F ZINC000028386221 561921058 /nfs/dbraw/zinc/92/10/58/561921058.db2.gz GWUBKTSOKMYJPQ-DEOSSOPVSA-N 0 3 590.612 5.120 1 5 KKBFHN O=[N+]([O-])c1ccc(Cn2c3ccccc3c3c2[C@@H]2Oc4c5c(ccc4O)C[C@H]4N(CC6CC6)CC[C@]52[C@@]4(O)C3)cc1 ZINC000029552806 562031463 /nfs/dbraw/zinc/03/14/63/562031463.db2.gz UNOJOLJKLHRHKV-OUDZLNJNSA-N 0 3 549.627 5.003 1 5 KKBFHN c1ccc2cc3c(cc2c1)nccc3N1CCN(CCCN2CCN(c3ccnc4cc5ccccc5cc43)CC2)CC1 ZINC000049604968 562665134 /nfs/dbraw/zinc/66/51/34/562665134.db2.gz DTIRRYDLFWVTHM-UHFFFAOYSA-N 0 3 566.753 6.424 1 5 KKBFHN [NH2+]=C([N-]C(=O)CCCc1ccc2ccc3cccc4ccc1c2c34)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1 ZINC000058590588 562700294 /nfs/dbraw/zinc/70/02/94/562700294.db2.gz NFFTZJITISMYMY-RRHRGVEJSA-N 0 3 743.908 7.666 1 5 KKBFHN Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)[N-]C4(C(=O)N5CC[N+]6(CCCCC6)CC5)CCOCC4)c3Cl)c2n1 ZINC000082181801 562742019 /nfs/dbraw/zinc/74/20/19/562742019.db2.gz GMLJCVUARGWTCR-UHFFFAOYSA-N 0 3 676.687 5.408 1 5 KKBFHN CC/C(=C(/c1ccc(OCCN(C)C)cc1)c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1 ZINC000084422561 562743053 /nfs/dbraw/zinc/74/30/53/562743053.db2.gz OFQJHBJQVMZGHX-ULIFNZDWSA-N 0 3 522.645 7.483 1 5 KKBFHN Cc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(C(F)(F)F)cc4)c-3c/c2=N\C2CCOCC2)cn1 ZINC000095572900 562769525 /nfs/dbraw/zinc/76/95/25/562769525.db2.gz CSVYNIKXCMLHRZ-MDAYZVFASA-N 0 3 529.566 6.676 1 5 KKBFHN C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]c2cccc3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)cnc32)cc1[N+](=O)[O-] ZINC000095585111 562773485 /nfs/dbraw/zinc/77/34/85/562773485.db2.gz RXZGYLFNFCMLQP-PSXMRANNSA-N 0 3 836.484 9.111 1 5 KKBFHN C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(C(F)(F)F)cc4)CC3)cc2)cc1[N+](=O)[O-] ZINC000150534455 562843898 /nfs/dbraw/zinc/84/38/98/562843898.db2.gz VZLURBNPWODETA-PGUFJCEWSA-N 0 3 846.998 8.246 1 5 KKBFHN CN(C)CCOc1ccc(C(=O)[C@H]2[C@H](c3ccccc3)[C@@H](c3ccccc3)N[C@]23C(=O)Nc2ccc([N+](=O)[O-])cc23)cc1 ZINC000299868122 562894983 /nfs/dbraw/zinc/89/49/83/562894983.db2.gz QXCGEAKTAPVTEY-RXGYLRSASA-N 0 3 576.653 5.310 1 5 KKBFHN C[C@@H]1CCc2c(nc3ccc([N+](=O)[O-])cc3c2NCCCCCCNc2c3cc([N+](=O)[O-])ccc3nc3c2CC[C@@H](C)C3)C1 ZINC000653913842 562917743 /nfs/dbraw/zinc/91/77/43/562917743.db2.gz CTGCRNKZFJJRHE-FGZHOGPDSA-N 0 3 596.732 6.777 1 5 KKBFHN COc1ccc2[nH]c3c(c2c1)c(C)c1c(ccnc1NCCCN(C)CCCNc1ccc2ncn4c2c1c(=O)c1ccccc14)c3C ZINC000005543909 561696535 /nfs/dbraw/zinc/69/65/35/561696535.db2.gz ODYSCXWHTBLJEX-UHFFFAOYSA-N 0 3 637.788 7.483 1 5 KKBFHN COc1ccc(CN(C)CCc2ccccc2NC(=O)c2cccc3c(=O)c4cccc(OC)c4[nH]c23)cc1OC ZINC000026479937 561791580 /nfs/dbraw/zinc/79/15/80/561791580.db2.gz JNCBZRYFHPALCW-UHFFFAOYSA-N 0 3 551.643 5.634 1 5 KKBFHN COc1ccc(CCN(C)CCOc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5sc34)cc2)cc1OC ZINC000026487290 561792623 /nfs/dbraw/zinc/79/26/23/561792623.db2.gz ZLPXBISRUBFACK-UHFFFAOYSA-N 0 3 568.695 6.238 1 5 KKBFHN COc1cc2c(cc1OC)CN(CCc1ccccc1NC(=O)c1cccc3c(=O)c4cccc(OC)c4[nH]c13)CC2 ZINC000026492007 561793525 /nfs/dbraw/zinc/79/35/25/561793525.db2.gz DSDAYTSUDNBYCX-UHFFFAOYSA-N 0 3 563.654 5.560 1 5 KKBFHN COc1ccc(CCN(C)CCOc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5oc34)cc2)cc1OC ZINC000026493628 561793876 /nfs/dbraw/zinc/79/38/76/561793876.db2.gz CBWZBPIGINMFPR-UHFFFAOYSA-N 0 3 552.627 5.769 1 5 KKBFHN Cc1ccc([C@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@H]2OC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000027742589 561882612 /nfs/dbraw/zinc/88/26/12/561882612.db2.gz SBFZQSOXHKJLJS-LOSJGSFVSA-N 0 3 574.486 6.177 1 5 KKBFHN COc1cc2c3cnc4cc5c(cc4c3n(CCN(Cc3ccccc3)C(C)(C)C)c(=O)c2cc1OC)OCO5 ZINC000028521230 561929323 /nfs/dbraw/zinc/92/93/23/561929323.db2.gz JXLPQNBZAHZTEV-UHFFFAOYSA-N 0 3 539.632 5.750 1 5 KKBFHN COc1ccc([C@@H](c2ccc(OC[C@@H](O)CN3CCCC3)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028563055 561935361 /nfs/dbraw/zinc/93/53/61/561935361.db2.gz RDOHASXHDLRQHK-WJVKJDHCSA-N 0 3 517.669 7.017 1 5 KKBFHN O=C(OCCCN1CCN(CCCOC(=O)c2c3ccccc3cc3ccccc32)CC1)c1c2ccccc2cc2ccccc21 ZINC000028637380 561941699 /nfs/dbraw/zinc/94/16/99/561941699.db2.gz BYMWRZOQDHSTJL-UHFFFAOYSA-N 0 3 610.754 7.711 1 5 KKBFHN CSCC[C@H](N)C(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(=O)c1ccccc1 ZINC000028638419 561942212 /nfs/dbraw/zinc/94/22/12/561942212.db2.gz SNWZKDXHMGQTCJ-KWAUPFKJSA-N 0 3 584.654 5.757 1 5 KKBFHN COc1ccc([C@H](c2ccc(OCCN3CCCCC3)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028709342 561950683 /nfs/dbraw/zinc/95/06/83/561950683.db2.gz DLBLNSNJKLOGKW-PGUFJCEWSA-N 0 3 501.670 8.047 1 5 KKBFHN O=c1ccc2cnc3ccc(-c4cncc5ccccc54)cc3c2n1-c1ccc(N2CCNCC2)c(C(F)(F)F)c1 ZINC000064539480 562707591 /nfs/dbraw/zinc/70/75/91/562707591.db2.gz IUWXWNIXVWRNLI-UHFFFAOYSA-N 0 3 551.572 6.183 1 5 KKBFHN CN1CCC(NC(=O)c2ccc(-c3ccc(-n4c(=O)ccc5cnc6ccc(-c7cn[nH]c7)cc6c54)cc3C(F)(F)F)cc2)CC1 ZINC000072175746 562731398 /nfs/dbraw/zinc/73/13/98/562731398.db2.gz WURCQFRYGOBDOE-UHFFFAOYSA-N 0 3 622.651 6.439 1 5 KKBFHN CN(C)CCN1CCN(c2c3[nH]c4ccccc4c3nc3ccc(-c4ccc(CCN5CCOCC5)cc4)cc32)CC1 ZINC000095574998 562770154 /nfs/dbraw/zinc/77/01/54/562770154.db2.gz MDJFNBNOHVHYCJ-UHFFFAOYSA-N 0 3 562.762 5.095 1 5 KKBFHN FC(F)(F)c1ccc(-n2c3ccccc3nc3cc(Nc4cccnc4)/c(=N/C4CCOCC4)cc2-3)cc1 ZINC000095577034 562770847 /nfs/dbraw/zinc/77/08/47/562770847.db2.gz UUERVNKVRRGQQL-YQCHCMBFSA-N 0 3 515.539 6.367 1 5 KKBFHN O=C(Nc1ccc(F)c(-c2nc3ccccc3s2)c1)c1cc([N+](=O)[O-])c(N2CCNCC2)cc1Cl ZINC000095580968 562772063 /nfs/dbraw/zinc/77/20/63/562772063.db2.gz PAVZXUAHPYCACY-UHFFFAOYSA-N 0 3 511.966 5.326 1 5 KKBFHN CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc([N+](=O)[O-])cc3)C(=O)O[C@@]21C ZINC000095609720 562783954 /nfs/dbraw/zinc/78/39/54/562783954.db2.gz NWWWPZAAFHQJNV-RFAGPKTGSA-N 0 3 745.911 5.082 1 5 KKBFHN CN1CCC[C@@H]1CCNC(=O)c1cn2c3cc4ccccc4cc3oc3c(N4CC[C@H](c5cnccn5)C4)c(F)cc(c1=O)c32 ZINC000100376300 562806894 /nfs/dbraw/zinc/80/68/94/562806894.db2.gz WOQIDNWTQOYDLF-BJKOFHAPSA-N 0 3 604.686 5.489 1 5 in-man KKBFHN CCN(CC)CCNc1ccc(CNS(=O)(=O)c2ccc(Cl)c(Cl)c2)c2sc3ccccc3c(=O)c12 ZINC000100895634 562808493 /nfs/dbraw/zinc/80/84/93/562808493.db2.gz RZFRKWIBZVCOMW-UHFFFAOYSA-N 0 3 564.560 5.954 1 5 KKBFHN COC(=O)C1=C(C)NC(C)=C(C(=O)NCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000103284298 562823765 /nfs/dbraw/zinc/82/37/65/562823765.db2.gz ABXPWBXTSHZRFJ-JGCGQSQUSA-N 0 3 594.712 5.201 1 5 KKBFHN Cn1c2nc3ccccc3c-2c(NCCCN2CCN(CCCNc3c4c5ccccc5nc-4n(C)c4ccc(Cl)cc43)CC2)c2cc(Cl)ccc21 ZINC000150573612 562845190 /nfs/dbraw/zinc/84/51/90/562845190.db2.gz RTFFXIBPQNMFMI-UHFFFAOYSA-N 0 3 729.760 9.205 1 5 KKBFHN C[NH+](C)CCCNc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2Oc2cccc(CO)c2)cc1[N+](=O)[O-] ZINC000165385739 562850179 /nfs/dbraw/zinc/85/01/79/562850179.db2.gz AASZRDONUNTKBP-UHFFFAOYSA-N 0 3 813.377 7.004 1 5 KKBFHN C=c1c2cc3[nH]c(cc4nc(cc5[nH]c(c6c(=O)n(CCCCCC)c(=O)c1c-6[nH]2)[C@@H](CCC(=O)OC)[C@@H]5C)c(C)c4[C@H](C)OCCC)c(C)c3CC ZINC000253634000 562882145 /nfs/dbraw/zinc/88/21/45/562882145.db2.gz LZOOUQTXCPEDBB-KMDNEMHUSA-N 0 3 721.943 9.101 1 5 KKBFHN O=C(c1ccc(OCCN2CCCCC2)cc1)[C@@H]1[C@H](c2ccccc2)[C@@H](c2ccccc2)N[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000299858190 562892381 /nfs/dbraw/zinc/89/23/81/562892381.db2.gz DHRJMWLGOZCTOM-ZVZYGMPWSA-N 0 3 616.718 6.234 1 5 KKBFHN CN(CCCOc1ccc2c(c1)oc(=O)c1ccccc21)Cc1cccc(OC(=O)NCCCCCc2ccccc2)c1 ZINC000653837818 562914738 /nfs/dbraw/zinc/91/47/38/562914738.db2.gz FFAOXMVJVQDCQO-UHFFFAOYSA-N 0 3 578.709 7.349 1 5 KKBFHN COc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000003934443 561688219 /nfs/dbraw/zinc/68/82/19/561688219.db2.gz UWLSILDTXDORJS-RPBOFIJWSA-N 0 3 556.040 5.224 1 5 KKBFHN COc1ccc(CN(C)CCOc2ccc(NC(=O)c3cccc4nc5ccccc5nc43)cc2)cc1OC ZINC000013603144 561721615 /nfs/dbraw/zinc/72/16/15/561721615.db2.gz BEZUGFNZJAOBJX-UHFFFAOYSA-N 0 3 522.605 5.563 1 5 KKBFHN CN(CCCOc1ccc2c(c1)oc1ccccc1c2=O)Cc1cccc(OC(=O)NCCCCCCCCN2CCOCC2)c1 ZINC000014947417 561744657 /nfs/dbraw/zinc/74/46/57/561744657.db2.gz YITSBGUNCGEFBD-UHFFFAOYSA-N 0 3 629.798 6.608 1 5 KKBFHN CN(CCCOc1ccc2c(c1)oc1ccccc1c2=O)Cc1cccc(OC(=O)NCCCCCCCN2CCOCC2)c1 ZINC000014947415 561744777 /nfs/dbraw/zinc/74/47/77/561744777.db2.gz NSHKRWLPXPEHTJ-UHFFFAOYSA-N 0 3 615.771 6.218 1 5 KKBFHN Cc1c2c(cc3c1ccnc3C(=O)NCCN(C)C)c1cc(OC(=O)N(C)c3ccccc3)ccc1n2C ZINC000026276153 561778319 /nfs/dbraw/zinc/77/83/19/561778319.db2.gz ABLGANNHQYLVBY-UHFFFAOYSA-N 0 3 509.610 5.115 1 5 KKBFHN Cc1c2c(cc3c1ccnc3C(=O)NCCN(C)C)c1cc(OC[C@H]3C[C@@H]3c3ccccc3)ccc1n2C ZINC000026289129 561780158 /nfs/dbraw/zinc/78/01/58/561780158.db2.gz VWXZMCCBPAHIRF-RCZVLFRGSA-N 0 3 506.650 5.662 1 5 KKBFHN Cc1c2c(cc3c1ccnc3C(=O)NCCN(C)C)c1cc(OP(=O)(OCc3ccccc3)OCc3ccccc3)ccc1n2C ZINC000026296676 561781597 /nfs/dbraw/zinc/78/15/97/561781597.db2.gz XRRGJRWLSGDQHP-UHFFFAOYSA-N 0 3 636.689 7.400 1 5 KKBFHN CC1=NC(C)=C(C(=O)OCC2CC2)[C@H](c2ccccc2[N+](=O)[O-])N1C(=O)OCCN(CCCc1ccccc1)Cc1ccccc1 ZINC000026487156 561792514 /nfs/dbraw/zinc/79/25/14/561792514.db2.gz BEUHMPXBMIGEPN-UMSFTDKQSA-N 0 3 624.738 6.869 1 5 KKBFHN COc1ccc(CN(C)CCc2ccc(NC(=O)c3cccc4c(=O)c5cccc(F)c5[nH]c34)c(OC)c2)cc1OC ZINC000026497286 561794539 /nfs/dbraw/zinc/79/45/39/561794539.db2.gz JXZRRBRNULIVBJ-UHFFFAOYSA-N 0 3 569.633 5.773 1 5 KKBFHN CCCCCCO[C@@H](C)c1c(C)c2cc3nc(c4cc(=O)c5c(C)c(cc6[nH]c(cc1[nH]2)[C@@](C)(O)[C@]6(O)CC)[nH]c5-4)[C@@H](CCC(=O)OC)[C@@H]3C ZINC000027555638 561869445 /nfs/dbraw/zinc/86/94/45/561869445.db2.gz NKJNKAMMBIXDCY-RKFFQCQJSA-N 0 3 684.878 7.674 1 5 KKBFHN CC[C@H](CO)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 ZINC000027639344 561874971 /nfs/dbraw/zinc/87/49/71/561874971.db2.gz LOFIVSICKDEZAK-IRTIJUCQSA-N 0 3 503.433 6.852 1 5 KKBFHN Cc1ccc([C@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000027736895 561881990 /nfs/dbraw/zinc/88/19/90/561881990.db2.gz LJPHTAJZQWQDMB-JWQCQUIFSA-N 0 3 540.041 5.524 1 5 KKBFHN COc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@H]2OCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000027738010 561882175 /nfs/dbraw/zinc/88/21/75/561882175.db2.gz KRVHJCNDOOSYMN-UIOOFZCWSA-N 0 3 542.057 5.584 1 5 KKBFHN C=c1c2cc3[nH]c(cc4nc(cc5[nH]c(c6c(=O)n(CCCCCC)c(=O)c1c-6[nH]2)[C@@H](CCC(=O)OC)[C@@H]5C)c(C)c4[C@@H](C)OCCCC)c(C)c3CC ZINC000028254997 561911346 /nfs/dbraw/zinc/91/13/46/561911346.db2.gz JSLMVHHLHJHMIH-PUFWETDBSA-N 0 3 735.970 9.491 1 5 KKBFHN COc1cc2c3cnc4cc5c(cc4c3n(CCN(Cc3ccccc3)C(C)C)c(=O)c2cc1OC)OCO5 ZINC000028477000 561928452 /nfs/dbraw/zinc/92/84/52/561928452.db2.gz XYRZFYWJJYQIPV-UHFFFAOYSA-N 0 3 525.605 5.359 1 5 KKBFHN CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)NCCCN(C)Cc3ccccc3)c21 ZINC000028522492 561929510 /nfs/dbraw/zinc/92/95/10/561929510.db2.gz PRAQAUWIAVHVTJ-UHFFFAOYSA-N 0 3 675.856 6.827 1 5 KKBFHN O=[N+]([O-])c1cccc(Cn2c3ccccc3c3c2[C@@H]2Oc4c5c(ccc4O)C[C@H]4N(CC6CC6)CC[C@]52[C@@]4(O)C3)c1 ZINC000029551605 562031171 /nfs/dbraw/zinc/03/11/71/562031171.db2.gz WIGQMGLGKXXZJZ-OUDZLNJNSA-N 0 3 549.627 5.003 1 5 KKBFHN c1ccc2c(c1)[nH]c1c2c(NCCCCCCCNc2nc3ccccc3c3[nH]c4ccccc4c32)nc2ccccc12 ZINC000049757087 562675508 /nfs/dbraw/zinc/67/55/08/562675508.db2.gz TZPGAWIZDUGSMT-UHFFFAOYSA-N 0 3 562.721 9.527 1 5 KKBFHN COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)Nc3ccc([N+](=O)[O-])cc3)cc1)CC2 ZINC000049757220 562675734 /nfs/dbraw/zinc/67/57/34/562675734.db2.gz UXDKFOLHVRBYPP-UHFFFAOYSA-N 0 3 595.656 6.109 1 5 KKBFHN Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)[N-]C4(C(=O)N5CCN(C(=O)CCC[N+](C)(C)C)CC5)CCCC4)c3Cl)c2n1 ZINC000049942511 562695524 /nfs/dbraw/zinc/69/55/24/562695524.db2.gz FITBAVZSOSBRLL-UHFFFAOYSA-N 0 3 719.756 5.486 1 5 KKBFHN Cc1cc(-n2c(=O)ccc3cnc4ccc(-c5cnc6[nH]ccc6c5)cc4c32)ccc1-c1ccc(C(=O)NC2CCN(C)CC2)cc1 ZINC000072176860 562731695 /nfs/dbraw/zinc/73/16/95/562731695.db2.gz MZOSYRNVTPEWRZ-UHFFFAOYSA-N 0 3 618.741 6.882 1 5 KKBFHN Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)[N-]C4(C(=O)N5CCC(C[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1 ZINC000082175511 562741647 /nfs/dbraw/zinc/74/16/47/562741647.db2.gz OKADIGCIODPSRH-UHFFFAOYSA-N 0 3 678.703 5.510 1 5 KKBFHN Cn1nc([N-]S(=O)(=O)c2ccc(N[C@H](CC[NH+](C)C)CSc3ccccc3)c([N+](=O)[O-])c2)c2cnc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)nc21 ZINC000095584566 562773291 /nfs/dbraw/zinc/77/32/91/562773291.db2.gz JVRWXSNYLOEJKI-JGCGQSQUSA-N 0 3 841.464 7.239 1 5 KKBFHN C[NH+](C)CCCNc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2Oc2cccc(Cl)c2)cc1[N+](=O)[O-] ZINC000165390369 562850173 /nfs/dbraw/zinc/85/01/73/562850173.db2.gz KCAHUJYBBGPSIC-UHFFFAOYSA-N 0 3 817.796 8.165 1 5 KKBFHN CCCCN(CCCC)C[C@@H](O)c1cc2cc(Br)ccc2c2cc(S(C)(=O)=O)ccc21 ZINC000169339561 562860418 /nfs/dbraw/zinc/86/04/18/562860418.db2.gz XOBZFVSAYFAUOM-RUZDIDTESA-N 0 3 506.506 6.095 1 5 KKBFHN O=[N+]([O-])c1ccc(-c2cn([C@@H](CN3CCSCC3)c3ccc4sc5ccccc5c4c3)nn2)cc1 ZINC000653874628 562916597 /nfs/dbraw/zinc/91/65/97/562916597.db2.gz RPULAHVKDYIHCF-DEOSSOPVSA-N 0 3 501.637 5.859 1 5 KKBFHN C[C@@H]1CCc2c(nc3ccc([N+](=O)[O-])cc3c2NCCCCCCNc2c3cc([N+](=O)[O-])ccc3nc3c2CC[C@H](C)C3)C1 ZINC000653913844 562917775 /nfs/dbraw/zinc/91/77/75/562917775.db2.gz CTGCRNKZFJJRHE-SZPZYZBQSA-N 0 3 596.732 6.777 1 5 KKBFHN O=C(NCC1CCN(c2ccncc2)CC1)c1cc(OCCc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-] ZINC000014953622 561746759 /nfs/dbraw/zinc/74/67/59/561746759.db2.gz RBTVVDDJDJONEL-UHFFFAOYSA-N 0 3 529.424 5.565 1 5 KKBFHN Cc1c2c(cc3c1ccnc3C(=O)NCCN(C)C)c1cc(OC(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)ccc1n2C ZINC000026287901 561780078 /nfs/dbraw/zinc/78/00/78/561780078.db2.gz HUENBSDKUGFZOP-UHFFFAOYSA-N 0 3 654.815 6.386 1 5 KKBFHN COc1cc2c(cc1OC)CN(CCc1cccc(NC(=O)c3cccc4c(=O)c5cccc(OC)c5[nH]c34)c1)CC2 ZINC000026482222 561791875 /nfs/dbraw/zinc/79/18/75/561791875.db2.gz IXDFGPYSAINEGZ-UHFFFAOYSA-N 0 3 563.654 5.560 1 5 KKBFHN CCCCN(C)Cc1c(-c2ccc([N+](=O)[O-])cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F ZINC000027185658 561842521 /nfs/dbraw/zinc/84/25/21/561842521.db2.gz GABTVSUVFKJREE-UHFFFAOYSA-N 0 3 590.652 6.348 1 5 KKBFHN CC[C@@H](CO)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 ZINC000027639338 561874917 /nfs/dbraw/zinc/87/49/17/561874917.db2.gz LOFIVSICKDEZAK-TZNXYDMDSA-N 0 3 503.433 6.852 1 5 KKBFHN CCN1CCC[C@@H](/N=c2\cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2ccc(Cl)cc2)C1 ZINC000027653176 561876901 /nfs/dbraw/zinc/87/69/01/561876901.db2.gz LROYQWYDRRJRTL-RUFHTUCISA-N 0 3 542.514 7.566 1 5 KKBFHN CC(C)C[C@H](N)C(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(=O)c1ccccc1 ZINC000028639331 561942541 /nfs/dbraw/zinc/94/25/41/561942541.db2.gz MOWGMPMHZLYMRM-ZOHFHMECSA-N 0 3 566.614 6.050 1 5 KKBFHN CCCN(CCNC(=O)c1cccc2nc3cccc(C)c3nc21)CCN(CCC)CCNC(=O)c1cccc2nc3cccc(C)c3nc21 ZINC000029212823 562006057 /nfs/dbraw/zinc/00/60/57/562006057.db2.gz ZDLLLNHMLARKOL-UHFFFAOYSA-N 0 3 670.862 6.080 1 5 KKBFHN C=c1c2cc3[nH]c(cc4nc(cc5[nH]c(c6c(=O)n(C)c(=O)c1c-6[nH]2)[C@@H](CCC(=O)OC)[C@@H]5C)c(C)c4[C@@H](C)OC)c(C)c3CC ZINC000029335565 562014192 /nfs/dbraw/zinc/01/41/92/562014192.db2.gz SHYXLTMMPSGUKZ-WEYGHZABSA-N 0 3 623.754 6.278 1 5 KKBFHN O=[N+]([O-])c1ccccc1Cn1c2ccccc2c2c1[C@@H]1Oc3c4c(ccc3O)C[C@H]3N(CC5CC5)CC[C@]41[C@@]3(O)C2 ZINC000029551602 562031190 /nfs/dbraw/zinc/03/11/90/562031190.db2.gz UXIZBUTYZNAZLF-OUDZLNJNSA-N 0 3 549.627 5.003 1 5 KKBFHN O=[N+]([O-])c1cc(Cl)c(N2CCN(c3nc(-c4ccccc4Br)cs3)CC2)cc1NCCN1CCCCC1 ZINC000038146610 562065289 /nfs/dbraw/zinc/06/52/89/562065289.db2.gz VFSWRVCQVBVRTK-UHFFFAOYSA-N 0 3 605.990 6.359 3 5 KKBFHN Cc1cnc(CN(Cc2ccc(-c3ccc(CNCCc4ccc(S(C)(=O)=O)cc4)cn3)cc2)C(=O)c2ccc([N+](=O)[O-])c(C)c2)cn1 ZINC000048307327 562662955 /nfs/dbraw/zinc/66/29/55/562662955.db2.gz WCMUFWZGNLJZMQ-UHFFFAOYSA-N 0 3 664.788 5.642 1 5 KKBFHN COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)c3ccc([N+](=O)[O-])cc3)cc1)CC2 ZINC000049761964 562676259 /nfs/dbraw/zinc/67/62/59/562676259.db2.gz KNHAPSGCAQJAPG-UHFFFAOYSA-N 0 3 580.641 5.717 1 5 KKBFHN Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)[N-]C4(C(=O)N5CCN(C(=O)CCCC[N+](C)(C)C)CC5)CCCC4)c3Cl)c2n1 ZINC000049781898 562683124 /nfs/dbraw/zinc/68/31/24/562683124.db2.gz AVCCDSXROVKBCO-UHFFFAOYSA-N 0 3 733.783 5.876 1 5 KKBFHN COc1ccc(CCN(C)CCOc2ccc(NC(=O)COc3ccc4sc5ccccc5c(=O)c4c3)cc2)cc1OC ZINC000049917954 562694196 /nfs/dbraw/zinc/69/41/96/562694196.db2.gz CRCWEGWNLBKQBQ-UHFFFAOYSA-N 0 3 598.721 6.003 1 5 KKBFHN COC(=O)N(CCNCc1cccc(CNCCN(C(=O)OC)c2ccc3cc4ccc(N)cc4nc3c2)n1)c1ccc2nc3cc(N)ccc3cc2c1 ZINC000072122168 562724518 /nfs/dbraw/zinc/72/45/18/562724518.db2.gz FHFOCVUVPFFMDX-UHFFFAOYSA-N 0 3 723.838 6.374 1 5 KKBFHN Cc1cc(-n2c(=O)ccc3cnc4ccc(-c5cnc6ccccc6c5)cc4c32)ccc1-c1ccc(C(=O)NC2CCN(C)CC2)cc1 ZINC000072176653 562731661 /nfs/dbraw/zinc/73/16/61/562731661.db2.gz OQNZFXCQVQSQDF-UHFFFAOYSA-N 0 3 629.764 7.554 1 5 KKBFHN Cc1cc(-n2c(=O)ccc3cnc4ccc(-c5cn[nH]c5)cc4c32)ccc1-c1ccc(C(=O)NC2CCN(C)CC2)cc1 ZINC000072176654 562731664 /nfs/dbraw/zinc/73/16/64/562731664.db2.gz CIFNTXGIRNWEEQ-UHFFFAOYSA-N 0 3 568.681 5.728 1 5 KKBFHN Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)[N-]C4(C(=O)N5CCC(CCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1 ZINC000082178440 562741685 /nfs/dbraw/zinc/74/16/85/562741685.db2.gz JCOZHDOLJKFXIH-UHFFFAOYSA-N 0 3 706.757 6.290 1 5 KKBFHN CCc1c(C)c2cc3[nH]c(cc4nc(c5cc(=O)c6c(C)c(cc1[nH]2)[nH]c6-5)[C@H](CCC(=O)OC)[C@@H]4C)c(C)c3[C@@H](C)OCc1cccc(I)c1 ZINC000095574286 562769916 /nfs/dbraw/zinc/76/99/16/562769916.db2.gz DGLBLWLMXGLLNB-FFCVWOAGSA-N 0 3 782.723 9.542 1 5 KKBFHN C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(c4cccc(-c5cnoc5-c5ccc(Cl)cc5)c4)CC3)cc2)cc1[N+](=O)[O-] ZINC000095583001 562772787 /nfs/dbraw/zinc/77/27/87/562772787.db2.gz YAIOGJGISKOSKE-PGUFJCEWSA-N 0 3 838.456 9.222 1 5 KKBFHN CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H]1CCCN(Cc2ccccc2[N+](=O)[O-])C1 ZINC000114097886 562827572 /nfs/dbraw/zinc/82/75/72/562827572.db2.gz QUWJIOIQPOEQCW-JOCHJYFZSA-N 0 3 516.038 5.306 1 5 KKBFHN Cn1c2nc3ccccc3c-2c(NCCCN2CCN(CCCNc3c4c5ccccc5nc-4n(C)c4ccc(C(F)(F)F)cc43)CC2)c2cc(C(F)(F)F)ccc21 ZINC000150573617 562845178 /nfs/dbraw/zinc/84/51/78/562845178.db2.gz CAIBFGBABXQNEU-UHFFFAOYSA-N 0 3 796.864 9.935 1 5 KKBFHN C[NH+]1CCC(Nc2ccc(S(=O)(=O)[N-]C(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3OCc3csc(N)n3)cc2[N+](=O)[O-])CC1 ZINC000165273747 562850004 /nfs/dbraw/zinc/85/00/04/562850004.db2.gz NYABBLWESZVFFM-UHFFFAOYSA-N 0 3 863.507 7.277 1 5 KKBFHN CCCCCCO[C@H](C)c1c(C)c2cc3nc(c4cc(=O)c5c(C)c(cc6[nH]c(cc1[nH]2)[C@@](C)(O)[C@]6(O)CC)[nH]c5-4)[C@@H](CCC(=O)OC)[C@@H]3C ZINC000169372774 562864860 /nfs/dbraw/zinc/86/48/60/562864860.db2.gz NKJNKAMMBIXDCY-YGEZEKIZSA-N 0 3 684.878 7.674 1 5 KKBFHN O=[N+]([O-])c1ccc(-c2cn([C@H](CN3CCSCC3)c3ccc4sc5ccccc5c4c3)nn2)cc1 ZINC000653874629 562916590 /nfs/dbraw/zinc/91/65/90/562916590.db2.gz RPULAHVKDYIHCF-XMMPIXPASA-N 0 3 501.637 5.859 1 5 KKBFHN COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N+]2(C)[O-])cc1Oc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2C)cc1 ZINC000085935236 717137451 /nfs/dbraw/zinc/13/74/51/717137451.db2.gz DXXYTRVGRHKWQU-HTSRCNBVSA-N 0 3 654.804 7.078 1 5 KKBFHN COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NCc1cccc([N+](=O)[O-])c1)CC2 ZINC000001631527 561677950 /nfs/dbraw/zinc/67/79/50/561677950.db2.gz XOWSULYKKPWVIN-NRFANRHFSA-N 0 3 508.596 5.147 1 5 KKBFHN Cc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000003934450 561688207 /nfs/dbraw/zinc/68/82/07/561688207.db2.gz SBFZQSOXHKJLJS-RPBOFIJWSA-N 0 3 574.486 6.177 1 5 KKBFHN O=C(c1ccc([N+](=O)[O-])s1)N(c1ccc(Br)cc1)C1CCN(Cc2ccccc2)CC1 ZINC000013817830 561732227 /nfs/dbraw/zinc/73/22/27/561732227.db2.gz JOPXNGPVIWEQPF-UHFFFAOYSA-N 0 3 500.418 5.730 1 5 KKBFHN CC1=NC(C)=C(C(=O)OCC2CC2)[C@@H](c2ccccc2[N+](=O)[O-])N1C(=O)OCCN(CCCc1ccccc1)Cc1ccccc1 ZINC000026487150 561792506 /nfs/dbraw/zinc/79/25/06/561792506.db2.gz BEUHMPXBMIGEPN-UUWRZZSWSA-N 0 3 624.738 6.869 1 5 KKBFHN COc1ccc([C@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@@H]2OCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000027738002 561882220 /nfs/dbraw/zinc/88/22/20/561882220.db2.gz KRVHJCNDOOSYMN-CLJLJLNGSA-N 0 3 542.057 5.584 1 5 KKBFHN CN1CCN(CCCNc2ccc(NC(=O)c3cccc4c(=O)c5cccc(C(=O)Nc6ccc(NCCCN7CCN(C)CC7)cc6)c5[nH]c34)cc2)CC1 ZINC000049677733 562668306 /nfs/dbraw/zinc/66/83/06/562668306.db2.gz XZKYCKRKFIARCE-UHFFFAOYSA-N 0 3 743.957 5.285 1 5 KKBFHN CCCCCCNC(=O)Oc1cccc(CN(CCC)CCCOc2ccc3c(c2)oc2ccccc2c3=O)c1 ZINC000049777142 562679696 /nfs/dbraw/zinc/67/96/96/562679696.db2.gz LVHYHPPSQCHATE-UHFFFAOYSA-N 0 3 544.692 7.296 1 5 KKBFHN O=[N+]([O-])c1ccc2c(c1)c(OCc1ccccc1)nn2CCCCCN1CCN(C/C=C/c2ccccc2)CC1 ZINC000049803556 562686148 /nfs/dbraw/zinc/68/61/48/562686148.db2.gz QXADCFRDARLVPG-XNTDXEJSSA-N 0 3 539.680 6.025 1 5 KKBFHN O=c1ccc2cnc3ccc(-c4cnc5ccccc5c4)cc3c2n1-c1ccc(N2CCNCC2)c(C(F)(F)F)c1 ZINC000064755231 562709175 /nfs/dbraw/zinc/70/91/75/562709175.db2.gz WQVKUISGLCXFCW-UHFFFAOYSA-N 0 3 551.572 6.183 1 5 KKBFHN COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(Cl)cc4c(=O)c5cccc(OC)c5[nH]c34)cc1)CC2 ZINC000071315821 562717745 /nfs/dbraw/zinc/71/77/45/562717745.db2.gz FUQWZVJCQBFQAV-UHFFFAOYSA-N 0 3 598.099 6.214 1 5 KKBFHN COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(F)cc4c(=O)c5cccc(OC)c5[nH]c34)cc1)CC2 ZINC000071318809 562718594 /nfs/dbraw/zinc/71/85/94/562718594.db2.gz NFWZREKCNOYOJH-UHFFFAOYSA-N 0 3 581.644 5.699 1 5 KKBFHN Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)[N-]C4(C(=O)N5CCC(CCCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1 ZINC000082175515 562741666 /nfs/dbraw/zinc/74/16/66/562741666.db2.gz RRYVCBNNGZTRET-UHFFFAOYSA-N 0 3 720.784 6.680 1 5 KKBFHN C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]c2ncnc3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc32)cc1[N+](=O)[O-] ZINC000095547354 562758723 /nfs/dbraw/zinc/75/87/23/562758723.db2.gz LLJSSTLCMHGPSB-UUWRZZSWSA-N 0 3 837.472 8.506 1 5 in-vitro KKBFHN COC(=O)C1=C(C)NC(C)=C(C(=O)NCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000103284294 562823761 /nfs/dbraw/zinc/82/37/61/562823761.db2.gz ABXPWBXTSHZRFJ-YTTGMZPUSA-N 0 3 594.712 5.201 1 5 KKBFHN CN(C[C@@H](CCN1CCC2(CC1)CNC(=O)c1ccccc12)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000150608519 562848188 /nfs/dbraw/zinc/84/81/88/562848188.db2.gz WUTZHHWRWJONHO-JOCHJYFZSA-N 0 3 631.582 5.473 1 5 KKBFHN C[NH+]1CCC(Nc2ccc(S(=O)(=O)[N-]C(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CCCC5)CC4)cc3Oc3ccccc3Cl)cc2[N+](=O)[O-])CC1 ZINC000165357823 562850143 /nfs/dbraw/zinc/85/01/43/562850143.db2.gz IRTMVEJJJDZKOR-UHFFFAOYSA-N 0 3 833.839 8.469 1 5 KKBFHN COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)c3ccc(F)cc3[N+](=O)[O-])cc1)CC2 ZINC000473134453 562900543 /nfs/dbraw/zinc/90/05/43/562900543.db2.gz CNIWCNATXVWMIG-UHFFFAOYSA-N 0 3 598.631 5.857 1 5 KKBFHN Cc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000003934448 561688236 /nfs/dbraw/zinc/68/82/36/561688236.db2.gz LJPHTAJZQWQDMB-RPBOFIJWSA-N 0 3 540.041 5.524 1 5 KKBFHN COc1ccc(CN(C)CCOc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1 ZINC000013603151 561721634 /nfs/dbraw/zinc/72/16/34/561721634.db2.gz XAAKZWZYGLZUDL-UHFFFAOYSA-N 0 3 507.590 5.453 1 5 KKBFHN Cc1c2c(cc3c1ccnc3C(=O)NCCN(C)C)c1cc(OC[C@@H]3C[C@@H]3c3ccccc3)ccc1n2C ZINC000026289124 561780249 /nfs/dbraw/zinc/78/02/49/561780249.db2.gz VWXZMCCBPAHIRF-WIOPSUGQSA-N 0 3 506.650 5.662 1 5 KKBFHN COc1ccc(CN(C)CCOc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC ZINC000026488679 561792917 /nfs/dbraw/zinc/79/29/17/561792917.db2.gz BJRLHOPOAYFBCU-UHFFFAOYSA-N 0 3 537.616 5.462 1 5 KKBFHN CO[C@H]1[C@@H](N(C)Cc2ccccc2)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 ZINC000027325923 561853572 /nfs/dbraw/zinc/85/35/72/561853572.db2.gz CWFIQHQECWPWQG-PKZFWVFJSA-N 0 3 556.666 6.267 1 5 KKBFHN CCN1CCC[C@H](/N=c2\cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2ccc(Cl)cc2)C1 ZINC000027653180 561876938 /nfs/dbraw/zinc/87/69/38/561876938.db2.gz LROYQWYDRRJRTL-UEFPLHAKSA-N 0 3 542.514 7.566 1 5 KKBFHN COc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000027742409 561882641 /nfs/dbraw/zinc/88/26/41/561882641.db2.gz OUOHRLUFFWPQAV-RPBOFIJWSA-N 0 3 590.485 5.877 1 5 KKBFHN Cc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@H]2OC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000027742602 561882680 /nfs/dbraw/zinc/88/26/80/561882680.db2.gz SBFZQSOXHKJLJS-DQEYMECFSA-N 0 3 574.486 6.177 1 5 KKBFHN COc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@H]2OC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000027742421 561882684 /nfs/dbraw/zinc/88/26/84/561882684.db2.gz OUOHRLUFFWPQAV-DQEYMECFSA-N 0 3 590.485 5.877 1 5 KKBFHN CC(=O)N1c2ccccc2S[C@@H]1c1cc([N+](=O)[O-])ccc1OCCCCN1CCC(C(=O)c2ccccc2)CC1 ZINC000028008373 561895970 /nfs/dbraw/zinc/89/59/70/561895970.db2.gz RAMNKBJYUSSJPV-WJOKGBTCSA-N 0 3 559.688 6.506 1 5 KKBFHN NC(=O)C[C@H](NC(=O)Cc1cccc2ccccc21)c1ccc(NC2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000038146272 562065162 /nfs/dbraw/zinc/06/51/62/562065162.db2.gz ALWPGNDKYUUUPB-PMERELPUSA-N 0 3 565.674 5.100 3 5 KKBFHN CCCCCCNC(=O)Oc1cccc(CN(CC)CCCOc2ccc3c(c2)oc2ccccc2c3=O)c1 ZINC000049047141 562663727 /nfs/dbraw/zinc/66/37/27/562663727.db2.gz PQAZOSKFSMTNGU-UHFFFAOYSA-N 0 3 530.665 6.906 1 5 KKBFHN COc1ccc(CN(C)CCCOc2ccc(NC(=O)c3cccc4c(=O)c5cccc(C)c5[nH]c34)cc2)cc1OC ZINC000049917744 562693842 /nfs/dbraw/zinc/69/38/42/562693842.db2.gz DTQFYQCJCBYDQS-UHFFFAOYSA-N 0 3 565.670 6.160 1 5 KKBFHN Cc1cc(-n2c(=O)ccc3cnc4ccccc4c32)ccc1-c1ccc(C(=O)NC2CCN(C)CC2)cc1 ZINC000072173436 562730965 /nfs/dbraw/zinc/73/09/65/562730965.db2.gz MATRGKSONAFFOH-UHFFFAOYSA-N 0 3 502.618 5.338 1 5 KKBFHN Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)[N-]C4(C(=O)N5CCC(CNCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1 ZINC000082175519 562741615 /nfs/dbraw/zinc/74/16/15/562741615.db2.gz ZLXDPWWEAZJLEG-UHFFFAOYSA-N 0 3 721.772 5.099 1 5 KKBFHN O=[N+]([O-])c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)n2CCCCCCNc2c3ccccc3nc3c2CCCC3)cc1 ZINC000095591298 562775560 /nfs/dbraw/zinc/77/55/60/562775560.db2.gz HZOHAGHJLBCXBV-UHFFFAOYSA-N 0 3 621.785 9.892 1 5 KKBFHN O=c1c2ccccc2c2c1c(-c1ccccc1)c1c(=O)n(CCCCN3CCN(c4ccc(Cl)cc4)CC3)c(=O)c1c2-c1ccccc1 ZINC000096929813 562803181 /nfs/dbraw/zinc/80/31/81/562803181.db2.gz LXGAKIGOIYKAAY-UHFFFAOYSA-N 0 3 652.194 7.494 1 5 KKBFHN CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H]1CCCN(Cc2cccc([N+](=O)[O-])c2)C1 ZINC000114100750 562827806 /nfs/dbraw/zinc/82/78/06/562827806.db2.gz XYAAFTSWNNSXMR-JOCHJYFZSA-N 0 3 516.038 5.306 1 5 KKBFHN CCN(CC)CCOc1cc2oc3cc(OCC[NH+](CC)CC)c(OC)c(CC=C(C)C)c3c([O-])c-2c(=O)c1CC=C(C)C ZINC000148459643 562841380 /nfs/dbraw/zinc/84/13/80/562841380.db2.gz NHIKOSFZGAEZMU-UHFFFAOYSA-N 0 3 608.820 7.119 1 5 KKBFHN CN(C[C@@H](CCN1CCC2(CC1)CC(=O)Nc1ccccc12)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000150607863 562848109 /nfs/dbraw/zinc/84/81/09/562848109.db2.gz JDOXYNLZNOJTOI-JOCHJYFZSA-N 0 3 631.582 6.072 1 5 KKBFHN C[NH+]1CCC(Nc2ccc(S(=O)(=O)[N-]C(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)C5)CC4)cc3Oc3ccccc3Cl)cc2[N+](=O)[O-])CC1 ZINC000165241940 562849939 /nfs/dbraw/zinc/84/99/39/562849939.db2.gz LQQHVPMJVMWKHR-UHFFFAOYSA-N 0 3 847.866 8.715 1 5 KKBFHN O=C(c1ccc(OCCN2CCCCC2)cc1)[C@@H]1[C@H](c2ccccc2)[C@@H](c2ccccc2)N[C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000299858189 562892404 /nfs/dbraw/zinc/89/24/04/562892404.db2.gz DHRJMWLGOZCTOM-ZEWDBUAUSA-N 0 3 616.718 6.234 1 5 KKBFHN COc1cc2c3cc([N-]S(=O)(=O)c4ccccc4)ccc3c3c(c2cc1OC)C[C@H]1CCCC[N@H+]1C3 ZINC000473113883 562898869 /nfs/dbraw/zinc/89/88/69/562898869.db2.gz HRSHFNFGNOBKPJ-HXUWFJFHSA-N 0 3 502.636 5.722 1 5 KKBFHN COc1cc2c3cc([N-]S(=O)(=O)c4ccccc4)ccc3c3c(c2cc1OC)C[C@H]1CCCC[N@@H+]1C3 ZINC000473113883 562898870 /nfs/dbraw/zinc/89/88/70/562898870.db2.gz HRSHFNFGNOBKPJ-HXUWFJFHSA-N 0 3 502.636 5.722 1 5 KKBFHN